[ccp4bb] ctruncate and anistropy correction

2012-05-01 Thread Frank von Delft
Hello, a colleague just pointed me to an innocuous sentence in the ctruncate: "CTRUNCATE looks for anisotropy in the data and performs anisotropy correction." What exactly does that involve...? phx.

Re: [ccp4bb] Suggestions for solving a structure with 8-10 copies per asymmetric unit

2012-05-01 Thread Gabor Bunkoczi
This seems to be very a common scenario in MR and recently we have added some code to phaser.MRage that would handle it automatically. Each partial solution is analysed for the presence of (complete of incomplete) assemblies that obey local point group symmetry. After such an assembly is identi

Re: [ccp4bb] X-PLOR

2012-05-01 Thread Nicolas Foos
Hi, I find some information here : http://www.csb.yale.edu/userguides/datamanip/xplor/xplorman/htmlman.html And for a more usefull answer, they explain that : The hbuild statement tries to build the position of any selected hydrogen based on the position of the heavy atom antecedents (BrĂ¼nge

Re: [ccp4bb] Suggestions for solving a structure with 8-10 copies per asymmetric unit

2012-05-01 Thread Airlie McCoy
For those of you who want to attempt multi-copy problems with Phaser... Most of the work on Phaser over the last year has gone into improving results for multi-copy problems, to increase the signal-to-noise of the searches and reduce the computation time (more solutions for less cpu). The big

Re: [ccp4bb] Suggestions for solving a structure with 8-10 copies per asymmetric unit

2012-05-01 Thread Eleanor Dodson
Well - I have found lots of molecules but usually not in a single run. The first thing to think about is: is this likely to be a dimer? trimer? tetramer? Things to consider - a) any non-cryst translation? b) tthe self rotation might give a clue - c) is the model a multimer, c)what do the biochemist

Re: [ccp4bb] an ambiguous result of molecular replacement

2012-05-01 Thread Zhiyi Wei
Hi Leonid, Thank you for your valuable suggestion. It is exactly the case. When I tried P21, it works well. The solution is now very clear. Best, Zhiyi On 3/31/12, Leonid Sazanov wrote: > Hi, we had the same case in apparent C2221, with many similarly shifted > Phaser solutions with high scores

Re: [ccp4bb] Suggestions for solving a structure with 8-10 copies per asymmetric unit

2012-05-01 Thread Randy Read
There were many complaints that Phaser was too strict in its packing check, so since version 2.3 (the one with the soon-to-be-updated version of CCP4), Phaser has by default allowed up to 5% of the trace atoms to clash. In more recent versions (available with Phenix and soon from CCP4), if some