Re: [ccp4bb] [ccp4bb] mmCIF files from PDB format for AlphaFill

ow (the >> build failed on my newly installed Linux because it was an unrecognised >> system, and the most recent binary was built in 2008). >> >> Many thanks to everyone who took the time to read and answer my question! >> >> Harry >> >> ###

Re: [ccp4bb] Fragile Crystals

d for alternate >> crystallization conditions, but we seem to get the same morphology in other >> conditions. Does anyone have suggestions for additives we could use >> post-crystallization to help stabilize our crystals? >> Thanks for your advice! >>

[ccp4bb] Two postdoctoral positions available at Centre for Medicines Discovery, University of Oxford

additional questions. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list

Re: [ccp4bb] British X-ray Crystallographers

23 at 10:16:54PM +, Jon Cooper wrote: >>>>>> I am biased, but this looks like an interesting meeting: >>>>>> https://www.rsc.org/events/detail/76719/british-x-ray-crystallographers >>>>>> Best wishes, Jon Cooper. >>>>>> jon.b.coo...@protonmail.com >>>&g

Re: [ccp4bb] new PDB file format

gmentation fault (core dumped) >> >> So, just as we all must adapt to Python 3 this new standard I'm sure >> will earn us all the thanks of future generations. They will no doubt be >> very grateful that we took these pains to protect them from the dangers >> of too many de

Re: [ccp4bb] To Trim or Not to To Trim

Dr. Julia Griese >> Associate Professor (Docent) >> Principal Investigator >> Department of Cell and Molecular Biology >> Uppsala University >> BMC, Box 596 >> SE-75124 Uppsala >> Sweden >> email: julia.gri...@icm.uu.se >> phone: +46-(0)18-471 4982 &g

Re: [ccp4bb] Error while running BLEND

(["dataset_",sfx],"") to newname="dataset_"+sfx I remember there are several of those string.join. to change and some other CCP4 programs have the same issue. regards, Lande To unsubscri

Re: [ccp4bb] Spam email after sending mail to ccp4bb

Google translate tells me Eleanor's Chinese isn't that rusty... Harry -- Dr Harry Powell > On 1 Aug 2022, at 18:28, Eleanor Dodson > <176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > > Is it spam? It is from a contributor to CCP4BB and I guess it says something >

[ccp4bb] arginine sidechain planarity issues

? To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted

Re: [ccp4bb] Add secondary structure definition into an alphafold PDB

Also, of course, you could get the up-to-date version from - https://swift.cmbi.umcn.nl/gv/dssp/ Harry > On 7 Apr 2022, at 09:29, Harry Powell - CCP4BB > wrote: > > Hi Ines > > DSSP? (In ccp4 as “mkdssp” in $CBIN)? Should work with any (valid??) PDB file >

Re: [ccp4bb] Add secondary structure definition into an alphafold PDB

ess: c/Melchor Fernandez Almagro > 3, 28029 (Madrid). You may contact the Data Protection Delegate (Delegado de > Protección de Datos) at: delegado_l...@cnio.es. If you require further > information about the processing of your pers

Re: [ccp4bb] Coot 1

>> >> >> On Fri, Apr 1, 2022 at 3:15 AM Paul Emsley wrote: >> Coot 1 >> >> 18 years after the release of Coot 0 it's time that I actually released >> Coot 1. >> > > To unsubscribe from the CCP4BB list, click the followin

Re: [ccp4bb] Unable to reduce the values of R-work and R-free

ces. Hope this will be helpful. Lande To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a ma

Re: [ccp4bb] ligand binds to one molecule

MacCHESS, Cornell University >> schul...@cornell.edu >> From: CCP4 bulletin board on behalf of Palm, >> Gottfried >> Sent: Sunday, March 6, 2022 4:10 AM >> To: CCP4BB@JISCMAIL.AC.UK >> Subject: Re: [ccp4bb]

Re: [ccp4bb] CCTBX current reference?

Jul 2013) Harry > On 21 Feb 2022, at 10:04, Harry Powell - CCP4BB > <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hi > > Is this _really_ the most recent reference for cctbx? > > Grosse-Kunstleve, R. W., Sauter, N. K., Moriarty, N. W. & Adams, P

Re: [ccp4bb] CCTBX current reference?

Hi Is this _really_ the most recent reference for cctbx? Grosse-Kunstleve, R. W., Sauter, N. K., Moriarty, N. W. & Adams, P. D. (2002). J. Appl. Cryst. 35, 126–136. (from one of Dorothee Liebschner’s recent papers)? Harry > On 21 Feb 2022, at 09:44, Harry Powell -

[ccp4bb] CCTBX current reference?

Hi I didn’t find this in a couple of minutes searching so I thought I’d ask - what’s the current literature reference for the cctbx toolkit? Harry To unsubscribe from the CCP4BB list, click the following link: https

Re: [ccp4bb] OFF_TOPIC: Should you be worried about BPA from plastics? Yes, if you store alkaline reagents in polycarbonate bottles!

mers that slowly leach > out, and (duh!) bis-phenol A gives a positive reaction with the > Folin-Ciocalto phenol reagent. > > ######## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This mes

Re: [ccp4bb] New Ewald sphere teaching tool

k > Pronouns: Please use they/them when referring to me in professional contexts > ORCiD: -0002-0189-1437 > Disclaimer: http://www.york.ac.uk/docs/disclaimer/email.htm > > To unsubscribe from th

Re: [ccp4bb] [ccp4bb] A "funny" thing related to AlphaFold2 ....

e with MG. > > On Wed, 10 Nov 2021 at 12:16, Harry Powell - CCP4BB > <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: > Hi folks > > Been a while, but I’ve been doing some work on checking that some files are > valid PDB files and went back to the documentation; a

Re: [ccp4bb] [ccp4bb] A "funny" thing related to AlphaFold2 ....

d pdb loads fine. > > > > Hope this helps, > > Herman > > > > Von: CCP4 bulletin board Im Auftrag von Nicholas Keep > Gesendet: Freitag, 27. August 2021 16:51 > An: CCP4BB@JISCMAIL.AC.UK > Betreff: Re: [ccp4bb] A "funny" thing related to AlphaFol

Re: [ccp4bb] Off Topic: CCP4MG Help

Matthew > > Try making one set from 1-100 and a separate set from 50-60. Then change the > color of the 50-60. It worked on my computer. > > Best > > Denis > > From: CCP4 bulletin board on behalf of Whitley, > Matthew J > Sent: Friday, November 5, 2021 2:21 P

Re: [ccp4bb] Postdoctoral position in structural Biology at the ISMB, London

, jerome.gouge ccp4bb < jerome.gouge.ccp...@gmail.com> a écrit : > Dear colleagues, > > > > We have a postdoctoral position available at the Institute of Structural > and Molecular Biology in London, UK. The Gouge lab ( > http://www.bbk.ac.uk/biology/our-staff/academic/je

[ccp4bb] Postdoctoral position in structural Biology at the ISMB, London

, don’t hesitate to contact me at j.go...@mail.cryst.bbk.ac.uk Best wishes, Jerome To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message

Re: [ccp4bb] A strange problem related to MR

was processed in equivalent space groups such as C2 vs I2 vs F2. Thanks again for your help. Regards, Lande Fu To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA

Re: [ccp4bb] AW: [ccp4bb] A "funny" thing related to AlphaFold2 ....

t; > Hope this helps, > Herman > > Von: CCP4 bulletin board Im Auftrag von Nicholas Keep > Gesendet: Freitag, 27. August 2021 16:51 > An: CCP4BB@JISCMAIL.AC.UK > Betreff: Re: [ccp4bb] A "funny" thing related to AlphaFold2 > > Has anyone made use of an Alp

Re: [ccp4bb] biomolecular NMR for IDPs

y >> Knoebel Institute for Healthy Aging >> University of Denver >> >> ECS Building >> 2155 E. Wesley Ave >> Denver, CO 80208 >> Phone: 303-871-4326 >> Fax: 303-871-7915 >> Zoom Room: https://udenver.zoom.us/my/scotthorowitz >> Email: scott.hor

Re: [ccp4bb] biomolecular NMR for IDPs

s/my/scotthorowitz > Email: scott.horow...@du.edu > Office: Room 561 Lab: Room 505 > > From: CCP4 bulletin board on behalf of Roopa Thapar > <070a21fba45f-dmarc-requ...@jiscmail.ac.uk> > Sent: Sunday, August 15, 2021 8:20 AM > To: CCP4BB@JISCMAIL.AC.UK > Subject:

Re: [ccp4bb] biomolecular NMR for IDPs

f determining the "structure" for 1 and 1+2 be >> > estimated? To be more precise, I am looking for a ball-park figure on how >> > much a NMR measurement would cost in this case. >> > 2. Could anyone recommend a good group/CRO that could provide such a >> > servi

Re: [ccp4bb] AI papers in experimental macromolecular structure determination

with a different > kind of experiment: > > https://science.sciencemag.org/content/early/2021/07/19/science.abj8754 > https://www.nature.com/articles/s41586-021-03819-2 > > Cheers > > M > From: CCP4 bulletin board on behalf of Nave, Colin > (DLSLtd,RAL,LSCI) <0

[ccp4bb] interesting paper...

… Harry To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted

Re: [ccp4bb] Problem with peakmax

END” | peakmax MAPIN > myfile.ccp4 XYZOUT myfiles_omit_atom.pdb > should work as well > > Thierry > > From: CCP4 bulletin board On Behalf Of Philip D. > Jeffrey > Sent: Tuesday, June 8, 2021 2:16 PM > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] Problem with peak

Re: [ccp4bb] Lowering R factor from small molecule structure

gnificant main-molecule disorder so that comes ahead of adding hydrogens, > and refining unrestrained anisoB (as is the default) for disordered atoms is > asking for trouble. It's not as cookie-cutter as you represent, and I stick > to all my suggestions. > > Phil Jeffrey > Princeton &g

Re: [ccp4bb] Lowering R factor from small molecule structure

and-to-P1 and Squeeze) that, respectively, might be useful to > explore space group issues and disordered solvent. PLATON also has a means > to check for some forms of twinning. > > Phil Jeffrey > Princeton > From: CCP4 bulletin board on behalf of Jacob Summers > <60a13

Re: [ccp4bb] Analysis of NMR ensembles

> ‐‐‐ Original Message ‐‐‐ > On Thursday, 27 May 2021 08:48, Harry Powell - CCP4BB > wrote: > > Hi Jon > > The RMSD data (also NOEs, chemical shifts, etc) are not in the original > PDB so I would have to calculate them - which takes me to my original > question

Re: [ccp4bb] Analysis of NMR ensembles

; scaled by NMR variability > > in ccp4mg? > > This changes the size of the worm but not the colour. > > On Thu, 27 May 2021 at 09:56, Harry Powell - CCP4BB > <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: >> >> Anyway, thanks to all those who answered

Re: [ccp4bb] Analysis of NMR ensembles

://www.bpc.uni-frankfurt.de/cyrange.html) and https://www.ccpn.ac.uk/ (of course…) Andrew (uwmn - not sure if this is buildable on a modern box) Smita: PyMol (not sure if I’m allowed to say that on ccp4bb…) or I could script it and use Gesamt or Superpose for the superposition if I

Re: [ccp4bb] Analysis of NMR ensembles

y of the Negev >> Beer-Sheva 84105 >> Israel >> E-mail: bshaa...@bgu.ac.il >> Phone: 972-8-647-2220 >> Fax: 972-8-647-2992 or 972-8-646-1710 / >> // >> // >> / >> / >> ---- >> *From:* CCP4 bulletin board on behalf

Re: [ccp4bb] Analysis of NMR ensembles

s of the protein may have been studied through NMR relaxation. > > Smita > > > On Wednesday, May 26, 2021, 10:05:05 AM CDT, Harry Powell - CCP4BB > <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: > > > Hi > > Given that there are plenty of

Re: [ccp4bb] Analysis of NMR ensembles

hot areas? > Jürgen > >> On May 26, 2021, at 11:04 AM, Harry Powell - CCP4BB >> <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: >> >> Hi >> >> Given that there are plenty of people on this BB who are structural >> biologists rather than “ju

[ccp4bb] Analysis of NMR ensembles

something in QTMG (or PyMol if forced…) or do other useful things with the information. Harry To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1

Re: [ccp4bb] Converting data set to another format?

; Sr. Director/Head, Molecular Pharmacology > Lilly Research Laboratories > Eli Lilly and Company > Lilly Biotechnology Center > 10290 Campus Point Dr. E-mail: > bussiere_dirk...@lilly.com > San Diego, CA 92121 > >

Re: [ccp4bb] ccp4i2 crashes on MacOSX 10.13.6 - High Sierra

and its link /usr/local/lib/libssl.dylib) looks like it’s solved my problem. Talk about needles in haystacks… Harry > On 21 Apr 2021, at 10:42, Harry Powell - CCP4BB > wrote: > > Hi folks > > I have an old-ish Mac (Mac Pro, mid-2010, 3.46 6-core Intel Xeon, 32GB RAM) >

[ccp4bb] ccp4i2 crashes on MacOSX 10.13.6 - High Sierra

something wrong there. Any (useful) ideas? Harry To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members

Re: [ccp4bb] Ice ring data issue

tachment. > > Any views or opinions expressed by the author of this email do not > necessarily reflect the views of the University of Nottingham. Email > communications with the University of Nottingham may be monitored > where permitted by law. > > >

Re: [ccp4bb] AlphaFold: more thinking and less pipetting (?)

e else managed to do as > well? > > -Bryan W. Lepore > > #### > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This

Re: [ccp4bb] AW: [ccp4bb] External: Re: [ccp4bb] AlphaFold: more thinking and less pipetting (?)

ause humanity far bigger problems than corona ever will – i just hope i'm > wrong! > > best > > jon > > > > Von: CCP4 bulletin board Im Auftrag von Mark J van > Raaij > Gesendet: Mittwoch, 9. Dezember 2020 11:14 > An: CCP4BB@JISCMAIL.AC.UK > Betreff:

Re: [ccp4bb] External: Re: [ccp4bb] AlphaFold: more thinking and less pipetting (?)

represents a typical spread of homologous > models in the PDB. So yes very competitive if you're desperate for a MR > starting model, but not quite yet there for a refined high-resolution > structure. > > Cheers > > -- Ian > > > On Tue, 8 Dec 2020 at 12:11, Harry Powell

Re: [ccp4bb] External: Re: [ccp4bb] AlphaFold: more thinking and less pipetting (?)

mine how relevant different pieces of information are to the >> prediction. The networks used here are humongous and a detailed look at the >> weights (if at all feasible) may point us in the right direction. >> >> >> From: CCP4 bulletin board On Behalf Of Nave, Colin >&g

Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

to need to future-proof ourselves when the entire >> family moves over to the new hardware. >> >> With thanks, >> >> Antony. >> >> #### >> >> To unsubscribe from the CCP4BB list, click the

Re: [ccp4bb] how to calculate the volume of a small molecule

? >> >> Thanks, >> >> Kemin >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 >> > > -- > Vincent Chaptal, PhD > Director of GdR APPICOM > Drug R

Re: [ccp4bb] saturn 724 query

only for small molecule ? > Thanks > Magnus Alphey > > University of St. Andrews > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 #####

Re: [ccp4bb] Can anyone hear me?

even received my own message from the BB… Harry > On 21 Sep 2020, at 09:47, Harry Powell - CCP4BB > <193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hi folks > > SInce early last week I have had no messages from the BB - and also received > a message

[ccp4bb] Can anyone hear me?

of existing BBs. Is anyone else out there having issues? Harry To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members

Re: [ccp4bb] Problems with iMosflm under CCP4i2

; Dear CCP4er, >> I have some problem in loading the data(taken with a Dectris Pilatus 200K >> detector) with iMosflm. >> The iMosflm showed the error message “Error reading image header. Message >> from Mosflm is Incorrect size of image for detector type MAR” first (see the >&

Re: [ccp4bb] Quote source inquiry [SEC=UNCLASSIFIED]

nd users may think they just have bad crystals despite pretty > diffraction. > > So yes, there are people these days who collect powder data for wavelength > and beam position reference. > > Cheers, > > Tom > > > On 16/7/20, 9:26 pm, "CCP4 bulletin board

Re: [ccp4bb] Quote source inquiry

s diffraction-free method, then a Si powder allows a precise calibration > of detector distance (and location of beam centre). > > > With best wishes, > > Gerard. > > -- > On Thu, Jul 16, 2020 at 12:25:55PM +0100, Harry Powell - CCP4BB wrote: >> H

Re: [ccp4bb] Quote source inquiry

he data collection stage one >> would hope that at some point a crystal with very pronounced ice-rings >> will be looked at properly (and the fact these are not where we expect >> them to should cause some head-scratching). >> >> Cheers >> >> Clemens >> >> ##

Re: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

reminds me of medical doctors, who invent complicated Latin names > for common ailments to prevent patients to understand where they are talking > about. > > Another 2 cents/pennies from my side, > Herman > > > > Von: CCP4 bulletin board Im Auftrag von James Holto

Re: [ccp4bb] Macports and Fink - failed building open source pymol on MacOS Catalina

-- > ----- > -- > Dr. Javier M. González > Instituto de Bionanotecnología del NOA (INBIONATEC-CONICET) > Universidad Nacional de

Re: [ccp4bb] Any advice on specs for a new Mac Laptop to run CCP4 and other Xtal Software?

l. Any thoughts? > > GPU > > For the 15", apple has two 4 gb and an 8 gb. Does anyone have any experience > on these for running CCP4 and other Xtal software on these? > > Thanks for your help in advance, looking to get something that is a Mac, > robust to last

Re: [ccp4bb] Question about small molecule crystallography

> From: CCP4 bulletin board on behalf of Artem > Evdokimov > Sent: Tuesday, June 2, 2020 8:07 AM > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] Question about small molecule crystallography > > Hi > > A small organic molecule is typically crystallized from

Re: [ccp4bb] PDB file header lines...

ignored or a parser will throw an error. > > Cheers, > Robbie > >> -Original Message- >> From: CCP4 bulletin board On Behalf Of Harry >> Powell - CCP4BB >> Sent: Friday, May 29, 2020 16:57 >> To: CCP4BB@JISCMAIL.AC.UK >> Subject: [ccp

[ccp4bb] PDB file header lines...

e BB help out? Harry To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing

Re: [ccp4bb] Strange Pseudosymmetry Effects

st match. > > Would anyone have a copy they can share with me? > > Thanks a lot! > > Best, > > Tim #### To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac

Re: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] modelling MET (methionine) and SME (met-sulfoxide)

--Ursprüngliche Nachricht- > Von: CCP4 bulletin board Im Auftrag von Abhishek Anan > Gesendet: Sonntag, 26. April 2020 21:42 > An: CCP4BB@JISCMAIL.AC.UK > Betreff: [EXTERNAL] Re: [ccp4bb] modelling MET (methionine) and SME > (met-sulfoxide) > > EXTERNAL : Real se

[ccp4bb] postponement of IUCr XXV to 2021

To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

Re: [ccp4bb] Raw diffraction images for SARS-CoV-2 related structures

reflections. > > If not possible, could we imagine to eliminate all the unused space on these > ? Like a super raw image diet-plan for the incoming summer ! > > Best regards, > > Julien CAPPELE > Université de Lorraine, Nancy, France > PhD student - 2nd Year >

[ccp4bb] iMosflm/Mosflm and Eiger 2 images

Powell To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

Re: [ccp4bb] Shipping samples for neutron diffraction

gt; This email may have a protective marking, for an explanation, please see: > http://www.mrc.ac.uk/About/informationandstandards/documentmarking/index.htm. > > > #### > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=

Re: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] Lattice-translocation defect (LTD)

tical > disorder. > > Good luck! > Herman > > Von: CCP4 bulletin board <mailto:CCP4BB@JISCMAIL.AC.UK>> Im Auftrag von Wim Burmeister > Gesendet: Mittwoch, 12. Februar 2020 08:57 > An: CCP4BB@JISCMAIL.AC.UK <mailto:CCP4BB@JISCMAIL.AC.UK> > Betreff: [

Re: [ccp4bb] Lattice-translocation defect (LTD)

ate the data. Is there any software that can be used for this? >> >> Thank you >> >> Daniele >> >> -- >> ἀρετή >> --- >> Daniele de Sanctis, PhD >> >> Structural Biology Group >> ESRF, Grenobl

Re: [ccp4bb] challenges in structural biology

what is the "structure" of something that won't sit still? >> >> What am I missing? Is industry facing different problems than >> academics? Are there specific challenges facing electron-based >> t

Re: [ccp4bb] challenges in structural biology

ch PDB has adjusted well to in most other aspects (e.g., > including reporting of synchrotron x-ray optics and all the new > detectors during submission). > > Engin > > > #### > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-

Re: [ccp4bb] Questionable Ligand Density: 6MO0, 6MO1, 6MO2

s are shown on the entry pages at all wwPDB PDB sites > (RCSB, PDBe and PDBj) and they all provide a link to download the wwPDB > validation report directly from the entry page. > > Regards > > John > > From: CCP4 bulletin board On Behalf Of Bonsor, Daniel > Sent:

[ccp4bb]

That'll teach me to reply straight off a flight from SFO... Harry -- Dr Harry Powell > On 11 May 2019, at 18:17, Phil Evans wrote: > > Pointless won’t do this with merged files - CAD is the thing > >> On 11 May 2019, at 15:24, CCP4BB >> <193323b1e616-dmarc-re

[ccp4bb]

9/nt14493v84_xdata2_free_I19_B5p2m20.mtz" > HKLIN11 > "C:/Users/scott.horowitz/Documents/Serenapdbprep/I19/I19_3_5p2_refine_3.mtz" > HKLIN12 > "C:/Users/scott.horowitz/Documents/Serenapdbprep/I19/nt14493v84_xdata2_free_I19_3_5p2.mtz" >

[no subject]

oard From: Wenqing Xu Subject: [ccp4bb] Job posting: Founding Director of PDB China To: CCP4BB@JISCMAIL.AC.UK Precedence: list List-Help: <https://www.jiscmail.ac.uk/cgi-bin/webadmin?LIST=CCP4BB>, <mailto:lists...@jiscmail.ac.uk?body=INFO%20CCP4BB> List-Unsub

Re: [ccp4bb] AW: [EXTERNAL] [ccp4bb] Refinement

.schreu...@sanofi.com wrote: > > Dear ???, > Do you have any ice rings (even hardly visible ones) in your diffraction data? > Best, > Herman > > Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von StrBio > Gesendet: Sonntag, 24. März 2019 05:17 > A

Re: [ccp4bb] Discrepancy between (initially indistinguishable) space groups in mtz and pdb

e with the correct symmetry > operators. > > eleanor > > > >> On Thu, 7 Mar 2019 at 21:26, Eze Chivi wrote: >> Dear CCP4bb community: >> >> My data set was indexed assuming the space group "I 2 3" (SG number 197), >> however it is in

Re: [ccp4bb] Racemic crystallography and structure solving problem

Sorry, I meant to write "note that not all achiral space groups are centrosymmetric", since most are. However, even as written it's true, but less obvious... Harry -- Dr Harry Powell > On 7 Mar 2019, at 10:23, CCP4BB wrote: > > Hi all > > A genuine question; I'm

Re: [ccp4bb] Racemic crystallography and structure solving problem

Tim Gruene > Sent: 05 March 2019 10:02:53 > To: Prasun Kumar > Cc: CCP4BB@jiscmail.ac.uk > Subject: Re: [ccp4bb] Racemic crystallography and structure solving problem > > Dear Prasun, > > in case you get atomic resolution (better than about 1.2A), you should be > able

Re: [ccp4bb] old data

; distribution or copying is strictly prohibited. > If you have received this transmission in error, please notify us immediately. > Thank you for your cooperation. > > To unsubscribe from the CCP4BB list, cli

[ccp4bb] Open position Postdoctoral Scientist on new E3 Ligase systems Boehringer Ingelheim Vienna

ions. When applying for this position please quote the following requisition number: 1810233 https://tas-boehringer.taleo.net/careersection/global+template+career+section+28external29/jobdetail.ftl?job=1810233=en To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.a

[ccp4bb] Protein is dimmer in solution, hard to build two chains in crystal structure

experience regarding this situation? We appreciate your help. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

Re: [ccp4bb] data processing with split/bad crystals

> > ____ > From: CCP4 bulletin board on behalf of Andreas > Förster > Sent: 16 July 2018 22:14:49 > To: ccp4bb > Subject: Re: [ccp4bb] data processing with split/bad crystals > > Dear Tommi, > > DIALS is good with multiple lattices. It mi

Re: [ccp4bb] reindexing mtz

) read .x files - they have to go into > scalepack as that sorts out various things in the data. Pointless can read > unmerged .sca files from scalepack, but they can’t be (properly) scaled in > Aimless > > Phil > >> On 10 Jan 2018, at 21:11, CCP4BB >> <

Re: [ccp4bb] reindexing mtz

Hi Peter No, don't bother scaling in hkl2000. Just take the .x files and read them into Pointless directly - it should auto-detect the file type and any output reflection file from it will be in MTZ format. Then Aimless can do the scaling. See the manual, e.g.

Re: [ccp4bb] include corners in mosflm

Hi Ed I'm afraid not; that's one thing that can't be changed to a different default. Harry -- Dr Harry Powell Chairman of European Crystallographic Association SIG9 (Crystallographic Computing) > On 26 Sep 2017, at 20:34, Edwin Pozharski wrote: > > By default, iMosflm

[ccp4bb] Help with MR result

Hello! I have a crystal diffracted to 2Å, and have no homology structure. As, i can't repeat the crystallization, so i try using Balbe and MorDa program, the MorDa give a partial model with Q socre 0.46, Rwork/Rfree 0.50/0.51. it's hard to rebuilt using coot, and when i use Buccaner or

[ccp4bb] metal chelation

Hello All, I apologize for the non-crystal related question. I am trying to get a fully metal-free apo enzyme. The 6x His construct is consistently purified with some metal (20-30%). I have attempted chelating away the metal with up to 30 mM EDTA and DFO and then dialyzing it away, but this

[ccp4bb] Superpose problem

Hello everyone: I am just learning how to use the CCP4 Program suite. When I use the MR approach --Phaser, there is a column say Add superimposed PDB file to the ensemble. And there is another CCP4 supported program called Superpose. I am afraid if my question is professional, but I wonder 1)if

[ccp4bb] installation CCP4 on Win 7

Hi all: I do not know if any installation problem on Win7 was discussed ever on the bbs, but this problem really makes me confusing. I download the CCP4 suit for windows on the CCP4 website(http://www.ccp4.ac.uk/download/os.php), and there is something wrong when I try to install it. After I

[ccp4bb] Sketcher and Bonds

Hi, I'm using Sketcher to create the following: C=C C=C / \ / \ C CC The problem is that I can't figure out how to keep the carbons cis. I see the Add Row button in Sketcher and I can specify the Sign. There are also spaces to fill in B/3 F/4 1/5 2/6

[ccp4bb] Harmonic Restraints

Hello, I've been trying to use harmonic restraints in Refmac by creating a .txt file with the following in it: external harmonic residues from 2 H to 4 H external harmonic residues from 17 H to 19 H external harmonic residues from 26 H to 28 H I've used it both with and without the 'sigma'

[ccp4bb] LDAO SDS-PAGE

Hello everyone... I have a protein solubilised in 1% LDAO, 50 mM Phosphate pH 7.5, 150 mM NaCl. When I mix it with laemmli buffer and heat at 95C, 3 mins for SDS-PAGE, it aggregates (as in when you mix GuHCl with SDS) and can't be loaded onto the gel. Does anyone know why it happens? Thanks a