[ccp4bb] Ligand discrimination

Dear all, Could somebody point me to a good tool that providing a pdb id, could analyze its ligand(s) and distinguish between crystallographic agents and putative drugs. Many thanks in advance, Nicolas To unsubscribe

Re: [ccp4bb] buying a cluster

Hi Veronica, Fragment-based molecular replacement programs such as ARCIMBOLDO are based on PHASER /SHELXE jobs parallelization over multiple CPUs in a single machine or in a cluster. All the best, Nicolas On 11/23/2018 11:30 AM, V F wrote: Dear all, Which programs benefit from multi-cpu

Re: [ccp4bb] Equation Editor woes with Office 2011 for Mac

. www-structmed.cimr.cam.ac.uk -- Nicolas Soler Roger Williams group, PNAC MRC Laboratory of Molecular Biology Francis Crick Avenue Cambridge CB2 0QH United Kingdom phone : +44(0) 1223 26 76 20 mail : nso...@mrc-lmb.cam.ac.uk

[ccp4bb] Sharp: Solomon density modification step

information is available (6.5A in my case) and I get excellent indicators only if I do that (they become horrible if I use the full resolution range). How about phase extension ? Which parameters would you then use? Thanks, Nicolas -- Nicolas Soler Roger Williams group MRC Laboratory

Re: [ccp4bb] Cryo

...@gmail.com / vi...@icgeb.res.in mailto:vi...@icgeb.res.in -- Nicolas Soler Roger Williams group MRC Laboratory of Molecular Biology Francis Crick Avenue Cambridge CB2 0QH United Kingdom phone : +44(0) 1223 26 76 20 mail : nso...@mrc-lmb.cam.ac.uk

[ccp4bb] tNCS: indexing and EP problems

Dear experts, I am dealing at the moment with a case involving translated NCS copies of my asymmetric unit along one axis of the unit cell (3 clear non-origin peaks in the native Patterson). I could get Mosflm to find the corresponding big unit cell only after restricting the max deviation

Re: [ccp4bb] tNCS: indexing and EP problems

-8-646-1710 From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Nicolas Soler [nso...@mrc-lmb.cam.ac.uk] Sent: Monday, September 23, 2013 5:04 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] tNCS: indexing and EP problems Dear experts, I am

Re: [ccp4bb] tNCS: indexing and EP problems

of images to collect spots from, play with the things you let XDS refine (REFINE(...)) and finding the correct ORGX and ORGY. In difficult cases I use adxv to get an estimate for the cell dimensions to judge whether or not XDS found the correct one. Best, Tim On 09/23/2013 04:04 PM, Nicolas Soler

[ccp4bb] Coot question

Dear all, My question concerns the Extension- modelling- Rigid body fit residue ranges function in Coot. Although it works well through the interface, I cannot have it to work in a python script, does somebody know the correct syntax? Thanks in advance, Nicolas

[ccp4bb] NCS from electron density

Dear all, Is there a pipeline that will find NCS operators from a map, select the relevant ones and apply them all in NCS averaging density modification? Otherwise, what would be the best way to proceed ? (I have a P21 spacegroup so I wonder what happens with the origin when I pass the NCS

[ccp4bb] translational NCS

Dear CCP4bbs, I am dealing with a case involving pseudo-translational symmetry. I wanted to know what was the simplest way to draw NCS copies of a molecule deduced from the positions I observed in native Patterson. Is there a translate option where on can give fractional coordinates in Coot

Re: [ccp4bb] Making a Poly ala model

. -- Nicolas Soler Institut de Chimie des Substances Naturelles 91190 Gif-sur-Yvette tel 33-1-69823764 fax 33-1-69823784 http://perso.nicodam.org/ #!/usr/bin/perl -w # Mutala

Re: [ccp4bb] pdb format

in weight issues. Know more. http://in.rd.yahoo.com/tagline_glue_4/*http://in.search.yahoo.com/search?fr=na_onnetwork_mail_taglinesei=UTF-8rd=r1p=basal+metabolic+rate -- Nicolas Soler Institut de Chimie des Substances Naturelles 91190 Gif-sur-Yvette tel 33-1-69823764 fax 33-1-69823784 http