Re: [ccp4bb] Fwd: Akta Service

2014-03-04 Thread jens Preben Morth
Dear James There is no excuse for this intrusion, please refrain from making this another digital goat marked. cheers Preben On 3/4/14 2:51 PM, James Bull wrote: Original Message

[ccp4bb] Fwd: Akta Service

2014-03-04 Thread James Bull
Original Message Subject: Akta Service Date: Tue, 04 Mar 2014 10:44:09 + From: sa...@holm

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-04 Thread Marcin Wojdyr
On Tue, Mar 04, 2014 at 01:33:58PM +0800, wu donghui wrote: > > Here I attached the config.log file for your help. I have tried to use > either gcc-4.2.1 (Applications/Xcode.app/Contents/Developer/usr > --with-gxx-include-dir=/usr/include/c++/4.2.1), or There is some confusion here. The number 4.

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread Ethan Merritt
On Tuesday, 04 March 2014 01:33:58 PM wu donghui wrote: > Dear Tim, > > Here I attached the config.log file for your help. I have tried to use > either gcc-4.2.1 (Applications/Xcode.app/Contents/Developer/usr > --with-gxx-include-dir=/usr/include/c++/4.2.1), or > g++-4.2.1(/Applications/Xcode.app/

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread wu donghui
Dear Tim, Here I attached the config.log file for your help. I have tried to use either gcc-4.2.1 (Applications/Xcode.app/Contents/Developer/usr --with-gxx-include-dir=/usr/include/c++/4.2.1), or g++-4.2.1(/Applications/Xcode.app/Contents/Developer/usr --with-gxx-include-dir=/usr/include/c++/4.2.1

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread Marcin Wojdyr
BTW, we got one report from a sysadmin who has built ccp4 using Clang (Apple compiler 5.0) + gfortran 4.8 from: http://gcc.gnu.org/wiki/GFortranBinaries#MacOS So it's likely that at least one lab is using CCP4 built with Clang. I'm not aware of any benchmarks, though. Marcin On Mon, Mar 03, 2014

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread Harry Powell
Hi I think you must be doing something wrong if you can't run Mosflm from the ccp4 binary install - it runs for me. How are you trying to run it? If you need the compilers to build Mosflm then I *very* strongly recommend using the compilers I mentioned in my earlier e-mail - they are what the

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Donghui, did you already take a look into config.log to read the error message why your gcc-compiler does not work? You should start at the end of the log file and scroll backwards until you find the error message. Best, Tim On 03/03/2014 03:51

[ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread wu donghui
-- Forwarded message -- From: wu donghui Date: Mon, Mar 3, 2014 at 10:44 PM Subject: Re: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5 To: Marcin Wojdyr Dear Marcin, The reason that I want to build from source is that running ipmosflm can not be done from b

Re: [ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread Harry Powell
Hi If trying to build on Macs (OSX 10.5 - 10.9) I strongly recommend installing either the High Performance Computing gcc/gfortran or investing in the Intel Compilers. http://hpc.sourceforge.net/ http://software.intel.com/en-us/intel-compilers (if you have ) Performance-

[ccp4bb] Fwd: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5

2014-03-03 Thread wu donghui
-- Forwarded message -- From: wu donghui Date: Mon, Mar 3, 2014 at 7:07 PM Subject: Re: [ccp4bb] CCP4-6.4.0 source code building failed in Mac OS X 10.8.5 To: Marcin Wojdyr Dear Marcin, Yes, I set CC=gcc-4.2.1 in cj.rc file or type in command line. As is shown, it can identify

Re: [ccp4bb] Fwd: DNA sequence from amino acid

2014-01-13 Thread Opher Gileadi
"reverse translation" from protein to nucleotide does not yield a unique sequence. Your best bet is to use the BLAST feature that searches your protein sequence against the entire genbank DNA database translated into protein: http://www.ncbi.nlm.nih.gov/BLAST/Blast.cgi?PROGRAM=tblastn&PAGE_TYPE=

[ccp4bb] Fwd: DNA sequence from amino acid

2014-01-13 Thread Sumita Karan
-- Forwarded message -- From: Sumita Karan Date: Mon, Jan 13, 2014 at 1:00 PM Subject: DNA sequence from amino acid To: CCP4BB@jiscmail.ac.uk Dear all, I am working on eukaryotic protein and have the amino acid sequence of the protein but do no know the sequence of cloned gene. D

[ccp4bb] AW: [ccp4bb] AW: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain

2013-12-11 Thread Herman . Schreuder
: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain dear all: I. i am not able to fit trp, since 1. trp doesnt fit well 2. positive density comes in fo-fc map after refinement 3. this is a soaked crystal str with heavy atom soln, the native one has perfect density for gln, so mutation to trp

Re: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain

2013-12-10 Thread Phil Jeffrey
Priyank, I think it's too far out from the Calpha to be Trp, and also not quite flat enough. The map contains more information than just the shape as to identity. Compare the max peak height of the 2Fo-Fc blob near the Gln to neighboring element heights. Much higher than C/N/O ? Probably

Re: [ccp4bb] AW: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain

2013-12-10 Thread Dale Tronrud
; > Best, > > Herman > > __ __ > > *Von:*CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK > <mailto:CCP4BB@JISCMAIL.AC.UK>] *Im Auftrag von *Matthias Zebisch > *Gesendet:* Dienstag, 10. Dezember 2013 14:21 > *An:* CCP4

[ccp4bb] AW: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain

2013-12-10 Thread Herman . Schreuder
Gesendet: Dienstag, 10. Dezember 2013 14:21 An: CCP4BB@JISCMAIL.AC.UK Betreff: Re: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain check an anomalous map! The obvious thing to do to rule out gold binding - Dr. Matthias Zebisch Division of

Re: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain

2013-12-10 Thread Matthias Zebisch
check an anomalous map! The obvious thing to do to rule out gold binding - Dr. Matthias Zebisch Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK Phone (+44) 1865 287549; Fax

Re: [ccp4bb] Fwd: undefined edensity blob at glutamine sidechain

2013-12-10 Thread vellieux
Well the density strongly suggests a Tryptophan side chain. Sometimes discrepancies ("errors") appear in sequences. How certain are you of the accuracy of your sequence? HTH, Fred. On 10/12/13 13:44, PriyankMaindola wrote: ​ dear members i am trying to solve this crystal structure but ​I a

[ccp4bb] Fwd: [3dem] Cryo-EM 3D Image Analysis Symposium 2014

2013-12-04 Thread Cathy Lawson
I am forwarding the meeting announcement below for your possible interest. From: Dorit Hanein We are pleased to announce the first International Conference on Image Analysis in Three-dimensional Cryo-EM, to be held at Granlibakken Conference Center, Lake Tahoe, California, March 12 to March 1

[ccp4bb] Fwd: [ccp4bb] out of topic: liquid handling robot for optimisation

2013-12-03 Thread Valerie Biou
I would like to thank all the people who answered my question. I can forward a summary upon request. Best, Valerie Le 29 nov. 2013 à 11:02, Valerie Biou a écrit : > Dear all, > > We are looking for a robot to mix solutions and prepare optimisation plates > for crystallisation. > Ideally, t

[ccp4bb] Fwd: Re: [ccp4bb] shelx anamalous data

2013-11-16 Thread George Sheldrick
*Dear Eleanor, There is a reason why I do not provide a routine to go from the .phs from shelxe to .mtz. If he uses the 'free lunch' option in shelxe he may finish up refining against the free lunch structure factors. According to one user who managed to do this by accident, this gives excellent

Re: [ccp4bb] Fwd: Citing Aimless

2013-11-07 Thread Phil Evans
It should be printed at the end of the log file P.R.Evans and G.N.Murshudov, 'How good are my data and what is the resolution?' Acta Cryst. D69, 1204-1214 (2013). Phil On 8 Nov 2013, at 11:35, Zheng Zhou wrote: > Dear all > > I am also looking for aimless reference. Which paper should I ci

Re: [ccp4bb] Fwd: Citing Aimless

2013-11-07 Thread Zheng Zhou
Dear all I am also looking for aimless reference. Which paper should I cite? Thanks for the powerful tools for the community. Best, Joe On Sun, Feb 24, 2013 at 9:58 PM, Morten Groftehauge wrote: > Hi guys, > > In the log from Aimless the only reference mentioned is the 1994 CCP4 > paper and

[ccp4bb] Fwd: [ccp4bb] Add C-terminal amide - solved

2013-10-30 Thread Bernhard Lechtenberg
Thanks for the help, the issue is solved. Here a short summary in case anybody else has the same problem: 1) Add pointer atom in Coot NH2 and create link to C-terminal residue 2) create cif file with correct link description 3) modify LINK record in PDB to correct residues/ link name 4) refine in

[ccp4bb] Fwd: Post-Doctoral Position in Biophysics at the University of Gothenburg, Sweden

2013-10-21 Thread Gergely Katona
*Post-Doctoral Position in Biophysics at the University of Gothenburg, Sweden *A postdoctoral research positions is available from the beginning of 2014 in the biomolecular dynamics group of Dr. Gergely Katona at the Department of Chemistry and Molecular Biology, University of Gothenburg, Sweden. R

[ccp4bb] Fwd: [ccp4bb] move ligand to fit the density in coot

2013-10-08 Thread Danilo Belviso
Dear Wei, It seems that coot detects some discrepancies between cif file and your ligand. It is not uncommon that the program used to generate your ligand pdb produces atom definitions that are not correctly read by programs used to generate restrains, such as PRODRG. In order to overcome the

Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-03 Thread Dom Bellini
horombic lattice. D From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Dom Bellini [dom.bell...@diamond.ac.uk] Sent: 03 October 2013 08:21 To: ccp4bb Subject: Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21 QUICK ERRATUM Sorry W, I forgot a v

Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-03 Thread Dom Bellini
: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Ethan A Merritt [merr...@u.washington.edu] Sent: 03 October 2013 00:53 To: ccp4bb Subject: Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21 On Wednesday, 02 October, 2013 17:31:06 wtempel wrote: > Tim,

Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-02 Thread Ethan A Merritt
ing it as a fresh molecular replacement problem? Ethan > For that > purpose, I would prefer a comparison of refinement in C2221 and P21 with > properly transfered free flags. I just do not know how to accomplish that > transfer. > W. > > -- Forwarded mes

Re: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-02 Thread Dom Bellini
do this. HTH D From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of wtempel [wtem...@gmail.com] Sent: 02 October 2013 22:31 To: ccp4bb Subject: [ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21 Tim, I agree with your

[ccp4bb] Fwd: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-02 Thread wtempel
P21 with properly transfered free flags. I just do not know how to accomplish that transfer. W. -- Forwarded message -- From: Tim Gruene Date: Wed, Oct 2, 2013 at 4:13 PM Subject: Re: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21 To: wtempel Cc: CCP4BB@jiscmail.ac.uk -

Re: [ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-02 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear W., if P21 is a proper subgroup of C2221, scaling a P21 data set in C2221 would try to make non-equivalent reflections equal, would it not? I would reintegrate the data in the correct point group and scale in the correct space group. Best, Tim

[ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-02 Thread wtempel
Hello Appu and Boaz, my suspicion arises from failure to refine (as in reducing crystallographic R-factor from the 40%s) a related, virtually isomorphous crystal structure in the original C2221 setting. Scaling statistics are very nice even in C2221. If I drop the symmetry to P21, the R-factor drop

[ccp4bb] Fwd: [ccp4bb] expanding reflections from C2221 to P21

2013-10-02 Thread wtempel
Thanks, Randy. Molrep must be failing due to some other flaw in my procedure, as it clearly uses the P21 cell, as evidenced by the output CRYST1 and ViewHKL in qtRView of ccp4i. Can you suggest any alternative procedures that would expand that C-centered data set into the primitive setting? W. ---

Re: [ccp4bb] Fwd: [ccp4bb] tricky mr problem

2013-09-23 Thread Roger Rowlett
I've had good luck using the CCP4 DM program PARROT to improve poor initial MR maps with twinned data. (Based on some suggestions from this bb.) I think it works especially well if you have a lot of NCS symmetry, but it's worth a try, and doesn't take long. Cheers, ___

[ccp4bb] Fwd: [ccp4bb] tricky mr problem

2013-09-23 Thread Klaus Piontek
I would try phase improvement, especially since you have two molecules per a.u. In other words averaging, solvent flattning, histogram matching. The best way is to start at low(er) resoltuion and extend to the highest resolution vailable. The best criterium for success is a improved and interpretab

[ccp4bb] Fwd: Research Assistant position at the Institut Curie.

2013-09-06 Thread Annemarie Wehenkel
*Please find below a job offer for a research assistant at the Institut Curie in Orsay, France. * An immediate opening for a research assistant (ingénieur d'études) is availablein the Department of"Signalling, Neurobiology and Cancer" at the Institut Curie, Orsay, France, in the Lab of Carsten

[ccp4bb] AW: [ccp4bb] Fwd: Final result help

2013-08-13 Thread Herman . Schreuder
programs do have an option to automatically test all possible space groups. Good luck! Herman Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von MONICA MITTAL Gesendet: Dienstag, 13. August 2013 07:57 An: CCP4BB@JISCMAIL.AC.UK Betreff: [ccp4bb

[ccp4bb] Fwd: Re: [ccp4bb] Xtal formed during purification

2013-08-10 Thread Roger Rowlett
-- Forwarded message -- From: "Roger Rowlett" Date: Aug 10, 2013 12:01 PM Subject: Re: [ccp4bb] Xtal formed during purification To: "ZHIZHI WANG" Cc: When I worked with S. typhimurium tryptophan synthase, it would crystallize directly from the crude lysate during ammonium sulfate

[ccp4bb] Fwd: [ccp4bb] CCP4 Support 32 bit OSX - request for feedback

2013-07-12 Thread Eugene Krissinel
PS Please consult http://support.apple.com/kb/ht3696 for how to determine your CPU type. Many thanks -- Eugene Begin forwarded message: From: Eugene Krissinel mailto:eugene.krissi...@stfc.ac.uk>> Date: 12 July 2013 12:47:26 GMT+01:00 To: mailto:CCP4BB@JISCMAIL.AC.UK>> Subject: [ccp4bb] CCP4 Sup

[ccp4bb] Fwd: [ccp4bb] is there any version of xia2 or XDSME compatible with new XDS?

2013-07-05 Thread Graeme Winter
Dear Rain Field, A new xia2 release is now available please see: http://xia2.blogspot.com for details. This version should be included in the next CCP4 update. Once again apologies for the inconvenience. Best wishes, Graeme On 4 July 2013 08:18, Graeme Winter wrote: > Dear Rain Field, > >

[ccp4bb] Fwd: Job Posting: Technical Key Account Managers (3 positions) at Microlytic

2013-06-27 Thread Melanie Adams-Cioaba
*Technical Key Account Managers - 3 positions currently available* To meet increasing customer demand Microlytic is hiring individuals with a strong scientific background for serving our growing base of large academic and industrial accounts in the USA. The technical key account managers will be t

Re: [ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Swastik Phulera, if your res-file sports negative U-values, your model has room for improvement. You really should go back to the ins-file and make the appropriate modifications in order to get rid of negative U-values (the do not make chemical s

Re: [ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread Eleanor Dodson
If you are resetting B factors you must recalculate the AniosUs later But if you are getting negative B values something in your procedure is less than optimal! Are you refining aniso Us with too limited data? You need high resolution data to attempt this. Are you trying to refine B factors and

Re: [ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread Swastik Phulera
Dear Tim,Fred Negative B factors and occupancies higher than one came in from shelxl, Also getting rid of Ansiou at first would lead me to an additional step of placing them in their right place later on (is there a short cut that I may take). On Tue, Jun 11, 2013 at 2:09 PM, Tim Gruene wrote:

Re: [ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread Robbie Joosten
In Windows: findstr /b /v ANISOU input.pdb > output.pdb Cheers, Robbie > -Original Message- > From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of > Tim Gruene > Sent: Tuesday, June 11, 2013 10:40 > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re:

Re: [ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Swastik Phulera, unless you need the ANISOU cards, you can first remove them with e.g. grep -v "^ANISOU" youfile.pdb > yournewfile.pdb before running pdbset. (I hope you don't work on a Windows machine, then you would probably first find a way

Re: [ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread vellieux
What about getting rid of the ANISOU records before processing the pdb file, with grep -v ANISOU input.pdb > output.pdb ? If a program complains about ANISOU records then you use the isotropic approximation... That's what I would do as a quick and dirty fix. Fred. On 11/06/13 10:22, Swast

[ccp4bb] Fwd: [ccp4bb] pdbset

2013-06-11 Thread Swastik Phulera
-- Forwarded message -- From: Swastik Phulera Date: Tue, Jun 11, 2013 at 1:51 PM Subject: Re: [ccp4bb] pdbset To: Tim Gruene Dear Tim, Miguel Thanks for your suggestions, the program does work now, but it seems that it cant handle AnsioU s . It gives an error: PDBSET: *** Anis

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-16 Thread Colin Nave
.AC.UK] On Behalf Of Colin Nave Sent: 15 May 2013 22:17 To: ccp4bb Subject: Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"? Times up! The 3rd case I had in mind was the presence of anisotropy of the anomalous scattering in the presence of a polarised beam. John Helli

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-15 Thread Colin Nave
guess it would also apply to Latin) language. Colin -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Colin Nave Sent: 15 May 2013 10:21 To: ccp4bb Subject: Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"? Oh – I seemed to ha

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-15 Thread Eleanor Dodson
The traditional benefit was in reducing absorbtion errors. This obviously depends on crystal path, and seeing it is hard to model well, one way to mitigate the errors was to average equivalents collected at different settings. The error was still there, but assuming random distribution about the tr

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-15 Thread Colin Nave
Oh – I seemed to have diverted Frank’s thread. Fortunately most languages themselves are highly redundant, with following characters and words being quite predictable. The entropy and redundancy of English language was analysed by Shannon (with the help of his wife) and he obtained figures of

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-15 Thread George Sheldrick
One day many years ago, my Ph.D. students all appeared wearing T-shirts with the logo "We want more redundancy". They had clearly got the message about how to do sulfur SAD phasing, but were completely unaware of the usual meaning of the word in the UK! George -- Prof. George M. Sheldrick FRS

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-15 Thread Harry Powell
ments under different conditions, the effect of these systematic errors will be minimised. Can anyone suggest other sources of error which would be mitigated by having different paths through the crystal. I don't think radiation damage (mentioned by several people) is one. Colin From

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-14 Thread Jrh
e) is one. > > Colin > > From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Frank > von Delft > Sent: 14 May 2013 14:23 > To: ccp4bb > Subject: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"? > > George points out that the

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-14 Thread Edward A. Berry
Behalf Of Frank von Delft Sent: 14 May 2013 14:23 To: ccp4bb Subject: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"? George points out that the quote I referred to did not make it to the BB -- here we go, read below and learn, it is a most succinct summary. phx --

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-14 Thread Ethan Merritt
y having > different paths through the crystal. I don't think radiation damage > (mentioned by several people) is one. > > Colin > > From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Frank > von Delft > Sent: 14 May 2013 14:23 > To: ccp4bb > Subje

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-14 Thread Fischmann, Thierry
Colin wrote: > Can anyone suggest other sources of error which would be mitigated by having > different paths through the crystal. I don't think radiation damage > (mentioned by several people) is one. Suggestion : any source of error which does not obey the crystal symmetries will benefit from

Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-14 Thread Colin Nave
K] On Behalf Of Frank von Delft Sent: 14 May 2013 14:23 To: ccp4bb Subject: [ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"? George points out that the quote I referred to did not make it to the BB -- here we go, read below and learn, it is a most succinct summary. phx --

[ccp4bb] Fwd: Re: [ccp4bb] reference for "true multiplicity"?

2013-05-14 Thread Frank von Delft
George points out that the quote I referred to did not make it to the BB -- here we go, read below and learn, it is a most succinct summary. phx Original Message Subject:Re: [ccp4bb] reference for "true multiplicity"? Date: Tue, 14 May 2013 09:25:22 +0100 From: Fran

[ccp4bb] Fwd: bioassay g-csf

2013-05-13 Thread megha goyal
-- Forwarded message -- From: megha goyal Date: Mon, May 6, 2013 at 1:16 PM Subject: bioassay g-csf To: CCP4BB@jiscmail.ac.uk we perform bioassay of g-csf using m-nfs-60 cell lines but we do not get reproducible results. some time a sample fails and on repeating the assay for sam

[ccp4bb] Fwd: [ccp4bb] Structural Biologist Central London_ DEADLINE VERY SOON

2013-05-03 Thread Nicholas Keep
*Structural Biologist * *Location: Central London, UK* *12 month fixed-term contract* *Salary dependent on experience* ** Cancer Research Technology (CRT) is a specialist drug discovery, technology transfer and commercialisation company which aims to advance new discoveries to beat cancer. At

[ccp4bb] Fwd: MISSCA 2013 - Como 9th-12th 2013

2013-04-05 Thread Maria Sola i Vilarrubias
Dear all, Please find below the announcement of the MISSCA meeting 2013 which will be held in Como (Italy) next September. Best wishes, Maria. Dear All, I am pleased to draw you attention on the *First Meeting of the Italian, Spanish and Swiss Crystallographic Associations*. Organised in the

[ccp4bb] Fwd: [Err] Re: [ccp4bb] How to calculate data collection strategy manually?

2013-03-26 Thread Raji Edayathumangalam
Not sure why I keep getting this message from an email id in korea (see below). Are other members getting this email as well? Is someone someone at ccp4bb able to stop this id from spamming me everytime I send emails to the BB. Thanks. Raji -- Forwarded message -- From: Date: 20

[ccp4bb] Fwd: [ccp4bb] CCP4 Update 019

2013-03-16 Thread eugene . krissinel
Apologies for everybody, the previous message was sent to BB by mistake, please disregard. Eugene Krissinel Begin forwarded message: Date: 16 March 2013 11:25:08 GMT To: mailto:andrey.lebe...@stfc.ac.uk>> Cc: mailto:CCP4BB@JISCMAIL.AC.UK>> Subject: Re: [ccp4bb] CCP4 Update 019 Spasibo Andrey,

[ccp4bb] Fwd: RE: [ccp4bb] Diffraction images compression and long-term storage

2013-03-14 Thread Loes Kroon-Batenburg
I forgot to reply to CCP4BB, but this could be interesting not just for Eugene. Dear Eugene, I have a couple of questions about images compression and storage: 1)do someone use it in routine work and does it works well for them? ->Yes, in Utrecht we do routinely compress images (ncompress). Ou

[ccp4bb] Fwd: FINAL REMINDER: ALS Call for General User Proposals - DEADLINE March 6 2013

2013-03-05 Thread Banumathi Sankaran
Dear Users, I am forwarding the reminder mail from ALS to submit your proposal for the CC time and general user time at ALS. Please submit your proposals before time. Thanks Banu FINAL REMINDER: CALL FOR GENERAL USER PROPOSALS AT THE ALS The User Services Office is accepting General User Prop

[ccp4bb] Fwd: Citing Aimless

2013-02-24 Thread Morten Groftehauge
Hi guys, In the log from Aimless the only reference mentioned is the 1994 CCP4 paper and then "as well as any specific reference in the program write-up." First of all, is this the correct CCP4 reference to use? And second of all, since running Aimless through the interface always invokes Pointles

[ccp4bb] Fwd: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-18 Thread Fass
Dear Jacob, As mentioned before by Frank, many insect viruses use in vivo crystals as their main infectious form: *The molecular organization of cypovirus polyhedra.* Nature 446, 97–101 (2007). Coulibaly, F. et al. *The atomic structure of baculovirus polyhedra reveals the independent emergence of

Re: [ccp4bb] Fwd: Strange Density

2013-02-04 Thread Nat Echols
On Mon, Feb 4, 2013 at 12:24 PM, Roger Rowlett wrote: > It's possibly a transition metal ion. Zinc is a common adventitious > contaminant of solutions. Typical Zn-O distances (tetrahedral or > pseudo-tetrahedral coordination) are 2.0 A. ICP-OES or ICP-MS of the protein > solution might offer a clu

Re: [ccp4bb] Fwd: Strange Density

2013-02-04 Thread Roger Rowlett
It's possibly a transition metal ion. Zinc is a common adventitious contaminant of solutions. Typical Zn-O distances (tetrahedral or pseudo-tetrahedral coordination) are 2.0 A. ICP-OES or ICP-MS of the protein solution might offer a clue to the possible identity of the metal ion, since it appea

[ccp4bb] Fwd: Strange Density

2013-02-04 Thread Jared Pitts
Hello all, I have recently solved a 2.0 angstrom resolution structure. The structure is near complete but I have some unusual density at the crystallographic interface between two chains of different asymmetric units. The linked photos show the density at with a Fo-Fc at 3 sigma and 2Fo-Fc at 1

[ccp4bb] Fwd: [ccp4bb] Annual CCP4 summer school in USA, at APS, June 19-26

2013-01-14 Thread Ruslan Sanishvili (Nukri)
Dear Colleagues, We are pleased to announce the sixth annual CCP4 summer school at Advanced Photon Source (APS), Argonne National Laboratory (ANL). All details can be found at http://www.ccp4.ac.uk/schools/APS-2013/index.php Title: "CCP4 school: From data collection to structure refin

Re: [ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-11 Thread Nicholas Sauter
Normally the input files for Labelit must have sequential numbering like lysozyme_001.cbf. The file name "DX-CORRECTIONS.cbf" causes the reported error as it does not conform to this format. Nick On Fri, Jan 11, 2013 at 9:51 AM, Tim Gruene wrote: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA

Re: [ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-11 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 The formatting of icedove probably created confusion, but these error message come from running labelit.png WITH the file DX-CORRECTIONS.cbf as one and only command line option and no output is created. adxv has not problem dealing with XDS cbf-files.

Re: [ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-11 Thread Nat Echols
I think the help message refers to another program. Anyway, it's an extremely simple script - having examined the code, the command-line invocation is: labelit.png input_file [output_file] and that's it - no other options available. But Nick or I will fix it so it prints something more useful i

Re: [ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-11 Thread Frank von Delft
I got that error blurb too when I run without an image on the commandline. Not very elegant. Try: labelit.png --help On 11/01/2013 16:34, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hi Nat! How recent is recent? From today's 'phenix-online.org': "New Phenix version

Re: [ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-11 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hi Nat! How recent is recent? From today's 'phenix-online.org': "New Phenix version 1.8.1 now available", but tg@slartibartfast:~/uni/datasets/nk/xds_run3$ labelit.png_1.8.1-1168 DX-CORRECTIONS.cbf Traceback (most recent call last): File "/xtal/Sui

[ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-10 Thread Frank von Delft
Brilliant - thanks Nat!! Easy to work around that feature. And thanks Nick!! Original Message Subject:Re: [ccp4bb] Convert cbf to png/tiff? Date: Thu, 10 Jan 2013 12:47:21 -0800 From: Nat Echols To: Frank von Delft Using any recent Phenix distribution:

Re: [ccp4bb] Fwd: Re: [ccp4bb] The information of shelxc_fa.lst

2012-12-14 Thread George M. Sheldrick
That's because they are Harker peaks which for good reasons are unsuitable as translation search vectors. The Patterson function is well explained in many of the standard crystallographic texts (e.g. Giacovazzo's book that I already recommended) and maybe you need to read these before asking your n

Re: [ccp4bb] Fwd: Re: [ccp4bb] The information of shelxc_fa.lst

2012-12-14 Thread Wei Feng
Dear professor George Sheldrick, I am so sorry to bother you again! From the shelxc_fa.lst file, we can find that the Patterson peaks will be selected only when the 'Mult' equal to 1.. shelxc_fa.lst: Patterson (* indicates vector selected for search) X Y ZHeight Mult

[ccp4bb] Fwd: The eLife journal is now online.

2012-12-13 Thread Axel Brunger
Begin forwarded message: > From: "Randy Schekman" > Subject: The eLife journal is now online. > Date: December 13, 2012 10:00:09 AM PST > To: Axel Brunger > Reply-To: "Randy Schekman" > > Dear Axel, > > In June 2011, three of the most prestigious research funding bodies in the > world came

Re: [ccp4bb] Fwd: Re: [ccp4bb] The information of shelxc_fa.lst

2012-12-07 Thread Wei Feng
Dear professor George Sheldrick, Thank you very much for your prompt and patient reply. I think I can solve my problem now. Thanks again! Best regard! Ding wei At 2012-12-07 19:14:46,"George Sheldrick" wrote: Dear Ding Wei, The Patterson function is discussed in most crystallographic text b

Re: [ccp4bb] Fwd: Re: [ccp4bb] The information of shelxc_fa.lst

2012-12-07 Thread George Sheldrick
Dear Ding Wei, The Patterson function is discussed in most crystallographic text books. I recommend the IUCr text by Giacovazzo et al., "Fundamentals of Crystallography" starting about page 423 in the third edition for a detailed discussion. If you just require a sorted peak list, shelxd is a

[ccp4bb] Fwd: [ccp4bb] What to put on Custom Declaration for shipped samples?

2012-11-06 Thread Boris Brumshtein
May I add a little note: "Dewar" reads as a destructive device. "Thermos" reads as thermos, which the dewar is except for no relation to the Thermos trademark. Good luck, Boris Brumshtein -- Forwarded message -- From: Felix Frolow Date: Tue, Nov 6, 2012 at 1:32 PM Subject: Re:

[ccp4bb] Fwd: email received from Nick Keep...

2012-10-30 Thread vellieux
With permission from Nick Keep to forward to the bb which I am doing right now :-) If I may add: an organization advertising for a rigged job but not reimbursing the candidate's expenses is, in my opinion, wrong doing. I have never seen this happen in the UK but this has happened elsewhere...

[ccp4bb] Jrh further Re: [ccp4bb] A case of post publication fraud...Re: [ccp4bb] Fwd: [ccp4bb] PNAS on fraud

2012-10-19 Thread Jrh
One of the hardest things for an author, and a handling Editor, is making sure that the references list of a submitted article is complete, but is an easier task now with our e-tools than in the days of the penicillin discovery. Another case is that of Einstein's special theory article of 1905 w

Re: [ccp4bb] A case of post publication fraud...Re: [ccp4bb] Fwd: [ccp4bb] PNAS on fraud

2012-10-19 Thread Bryan Lepore
On Fri, Oct 19, 2012 at 2:20 PM, Jrh wrote: > Dear Colleagues, > A different type of, post publication, fraud is the case of the discovery > of streptomycin. See :- > > http://www.thelancet.com/journals/lancet/article/PIIS0140-6736(12)61202-1/fulltext > I can't resist posting this quite interes

[ccp4bb] A case of post publication fraud...Re: [ccp4bb] Fwd: [ccp4bb] PNAS on fraud

2012-10-19 Thread Jrh
Dear Colleagues, A different type of, post publication, fraud is the case of the discovery of streptomycin. See :- http://www.thelancet.com/journals/lancet/article/PIIS0140-6736(12)61202-1/fulltext I am just returned from the ICSTI Conference on Science, Law and Ethics in Washington DC represent

[ccp4bb] Fwd: [ccp4bb] PNAS on fraud

2012-10-19 Thread Carter, Charlie
Begin forwarded message: Date: October 19, 2012 4:40:35 AM EDT To: Randy Read mailto:rj...@cam.ac.uk>> Subject: Re: [ccp4bb] PNAS on fraud This thread has been quite interesting to me. I've had a long interest in scientific fraud, which I've generally held to be victimless. While that view is

Re: [ccp4bb] Fwd: [ccp4bb] RE : [ccp4bb] Strange diffraction image

2012-10-12 Thread Chang Qing
Dear Nicolas ATP crystals is a reasonable answer. Thank you very much. Best regard Chang 2012/10/12 Nicolas Foos : > Dear Chang, > > i have seen ATP diffraction, it's not very different of your image. Maybe > you have only ATP in your crystals? > > Best regard > > Nicolas > > Le 12/10/12 14:56,

Re: [ccp4bb] Fwd: [ccp4bb] RE : [ccp4bb] Strange diffraction image

2012-10-12 Thread Nicolas Foos
Dear Chang, i have seen ATP diffraction, it's not very different of your image. Maybe you have only ATP in your crystals? Best regard Nicolas Le 12/10/12 14:56, Chang Qing a écrit : Dear Tim I think your explanation is logical. But I tried ADP as ligand first and got crystals and diffracti

[ccp4bb] Fwd: [ccp4bb] poorly diffracting and twinned trigonal crystal

2012-09-07 Thread Randy Read
Seeing Herman's message reminds me that I forgot to send this reply to the BB as well. Herman makes many of the same points, and a very good additional point that you want to examine whether the molecular replacement solution in the lower symmetry space group actually has the higher symmetry.

[ccp4bb] Fwd: 20 Research positions - Ikerbasque

2012-09-06 Thread F.Xavier Gomis-Rüth
  Ikerbasque, the Basque Foundation for Science (Europe), would like to inform you that we have launched an international call to attract 20 senior researchers to the Basque Country (permanent p

[ccp4bb] Fwd: [ccp4bb] CC1/2, XDS and resolution cut off

2012-08-08 Thread Eleanor Dodson
Begin forwarded message: > From: Eleanor Dodson > Subject: Re: [ccp4bb] CC1/2, XDS and resolution cut off > Date: 8 August 2012 10:10:55 GMT+01:00 > To: Marcus Fislage > Cc: CCP4BB@JISCMAIL.AC.UK > > Like Ian, I tend to use as much data as is reasonable - but it is useful to > look at the

[ccp4bb] Fwd: request for reprint

2012-07-24 Thread Jacqueline Vitali
Dear Colleagues, Does anyone have access to this article? It is not in my library and they cannot find it via interlibrary loan. I know the limitations and that it is best not to ask papers via the newsgroup but I have even tried to ask the author for a reprint and my email was returned to me.

[ccp4bb] Fwd: [ccp4bb] offtopic: packing gel filtration columns

2012-07-12 Thread Yarrow Madrona
> Subject: Re: [ccp4bb] offtopic: packing gel filtration columns > > We do it pretty routinely in our lab with great results. To do it right you > have to invest in a reservoir sold by GE. It screws onto the end of the > column. It allows you to pour the entire slury (resin and water) into the

Re: [ccp4bb] Fwd: Delivery Status Notification (Failure)

2012-06-18 Thread Artem Evdokimov
Add DNA? Also, polydispersity is not great for crystallization but may not be the end of the world :) Artem On Mon, Jun 18, 2012 at 4:52 AM, Arpit Mishra wrote: > > > Dear CCP4BB members > > Sorry for off topic, i had question related to dispersity of proteins of my > interest, i am working on

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