Re: [ccp4bb] AW: [EXTERNAL] Re: identifying bound ions

Dear Herman, this is part of the X-UTIL package that can be ftp-ed from ftp://xray.bmc.uu.se/pub/gerard/xutil/ The webpage http://xray.bmc.uu.se/usf/installation.html says that you will need a license from Gerard Kleywegt. best, Kay

[ccp4bb] Fw: AsCA 2018 Programme Announcement

?[https://az659834.vo.msecnd.net/eventsairseasiaprod/production-uoaevents-public/d231daa0bdac4db99817bc87d65a4b98] Dear Colleagues, The full agenda for the AsCA 2018/CRYSTAL 32 Conference is now available online. We invite you to explore our programme of oral

[ccp4bb] New RFP to support International Space Station (ISS) Crystallization Experiments – First Step Proposals Due Aug 24th

ISS National Lab Microgravity Molecular Crystallization Growth RFP landing page: https://www.iss-casis.org/mmcg The purpose of this Request for Proposals (RFP) is to solicit applications directed toward utilization of the ISS National Laboratory by commercial and academic investigators in the

Re: [ccp4bb] Structure solution - hexapeptide

I’ll second the use of ACORN. I was able to solve an RNA duplex structure with 1.4 Å data using the program, and it only took about 20 minutes of CPU time on an old (~5 years) Mac Pro. Diana ** Diana R. Tomchick Professor Departments of

[ccp4bb] VB: [ccp4bb] Senior Postdoctoral Position on solid-state NMR on membrane proteins (umea, Sweden)

Postdoctoral position in Chemistry (NMR-based structural biology) This postdoctoral position is part of a project where we investigate the structure of membrane-coupled proteins of the Bcl-2 family by using mainly solid-state NMR methods (complementary also neutron scattering approaches). The

Re: [ccp4bb] FW: [ccp4bb] Sulphate or phosphate?

[cid:a3a4faea-08e2-46af-88de-3bde456d9124@fed.cclrc.ac.uk] Sorry for spamming you all on this, but these images keep on getting stripped for Armin and myself. On 2 Aug 2018, at 16:51, Charles Ballard - UKRI STFC wrote: > Begin forwarded message (on behalf of Armin Wagner) > From: ahw78

[ccp4bb] Fwd: [ccp4bb] Sulphate or phosphate? (Armin's figures)

Begin forwarded message: [cid:image001.png@01D42A41.AE0B8B60] To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

[ccp4bb] FW: [ccp4bb] Sulphate or phosphate?

Begin forwarded message (on behalf of Armin Wagner) From: ahw78 mailto:armin.wag...@diamond.ac.uk>> Date: 2 August 2018 at 09:17:48 BST To: Eleanor Dodson mailto:eleanor.dod...@york.ac.uk>> Cc: ccp4bb mailto:ccp4bb@jiscmail.ac.uk>> Subject: Re: [ccp4bb] Sulphate or phosphate? Dear Eleanor, We can

Re: [ccp4bb] Structure solution - hexapeptide

A particularly useful command line option in SHELXT for such cases is -L15 to try all trigonal and hexagonal space groups. SHELXT is included in recent CCP4 distributions and is also available with documentation from shelx.uni-goettingen.de George On 02.08.2018 15:53, Aaron Finke wrote: Hi

[ccp4bb] CCP4/IFSC MX2018 Macromolecular Crystallography School - Sao Carlos, Brazil.

Dear Colleagues, We are pleased to announce the IFSC/CCP4 Molecular Crystallography School “From data processing to structure refinement and beyond”, held at Sao Carlos Institute of Physics (IFSC), University of Sao Paulo (USP), Sao Carlos, SP, Brazil. All details can be found at

Re: [ccp4bb] Structure solution - hexapeptide

When I was at Santiago de Composrela Univ., we have had success with the CCP4 program ACORN even at around 1.2 Å resolution. Also peptides, no heavy atoms.Didn't do this myself though I have to admit, but could put you in contact with the people who did. Mark J van

Re: [ccp4bb] Structure solution - hexapeptide

Hi Kristof, Direct methods/charge flipping won’t work if your data quality is poor below ~1Å. Take a look at your Rmerge, as Jeffrey mentioned. Small molecule crystals have more stringent standards for data quality. If your Rmerge is 50% or more, it’s probably just noise and not useful for

Re: [ccp4bb] Structure solution - hexapeptide

"Very decent" means different things to different people. Is your Rmerge < 20% in the 0.84 Å shell ? If so that's a small molecule quality data set and something like that should solve relatively straightforwardly with e.g. SHELXT. However the classical program would be SHELXD and perhaps a

Re: [ccp4bb] Structure solution - hexapeptide

Hi agree, Try SHELXT. I have just solved several tetrapeptides, linear and cyclic, and with up to 5 molecules per au. Shelxt solved them exceptionally easily at 0.77-0.89 angstrom resolution. Most of the oxygens and nitrogens were picked by the software correctly. You know you have the right

Re: [ccp4bb] Structure solution - hexapeptide

Kristof, Just checking - have you tried SHELXT? Feeding in umerged HKL file I appreciate that this is direct methods but the tool is pretty powerful Also: you could find processing the data with different tools helps… Best wishes Graeme (who dabbles in “small" molecule stuff, too) > On 2

[ccp4bb] Structure solution - hexapeptide

Dear all, I’m trying to solve a structure of a (modified) hexapeptide: - inhouse (very decent) data up to 0.8 Angstrom - average redundancy = 10 - according to the Matthews coefficient of 1.88 with 34.77 %solvent, there should be 3 Nmol/asym - ‘large’ unit cell of about a=54, b=54, c=12 - SG

[ccp4bb] refmac error

Hi, after updating to ccp4/7.0, I get this error when trying to run Refmac: Dictionary path has not been defined Check the environment variable CLIBD_MON Current value of CLIBD_MON is /mnt/nfs/clustersw/shared/ccp4/7.0/ccp4-7.0/lib/data/monomers It should be set to wherever_dict/dic/ ===> Error:

[ccp4bb] FW: [ccp4bb] Sulphate or phosphate?

Dear all, Sorry, now with the attachment of an anomalous difference fourier above and below the sulphur edge. Best regards, Armin On 02/08/2018, 09:17, "CCP4 bulletin board on behalf of armin.wag...@diamond.ac.uk" wrote: Dear Eleanor, We can tune the wavelength over a

Re: [ccp4bb] [EXTERNAL] Re: identifying bound ions

Hi Herman, We can run it stand alone, (i.e. "which xpand” points to an exe that runs) but we have the Uppsala suite installed on our machine. Cheers, Andrew > On 2 Aug 2018, at 07:38, herman.schreu...@sanofi.com wrote: > > Dear Kay, > > I have looked at XPAND and it looks

[ccp4bb] Workshop on nMX at ECM31, the programme is now online

Dear Colleagues, The Workshop on nMX at ECM31, the programme is now online at:- https://ecm31.ecanews.org/en/neutron-macromolecular-crystallography.php There is still time to register. Best wishes, John Emeritus Professor John R Helliwell DSc

Re: [ccp4bb] Sulphate or phosphate?

Dear Eleanor, We can tune the wavelength over a large range (lambda = 1.2 – 6 A). This allows collecting data above and below the absorption edges of Ca, K, Cl, S and even P. Crystal, solvent and loop absorption are of course a problem for the longest wavelengths, but so far we have done quite

[ccp4bb] AW: [EXTERNAL] Re: identifying bound ions

Dear Kay, I have looked at XPAND and it looks like it is part of the O-package. Do you know if it can also be used stand-alone? Best, Herman -Ursprüngliche Nachricht- Von: Kay Diederichs [mailto:kay.diederi...@uni-konstanz.de] Gesendet: Mittwoch, 1. August 2018 15:00 An: