[ccp4bb] Structure Refinement

2013-02-15 Thread Muhammed bashir Khan
Dear All I have a data at 2.75A. I process it in Space group P3121, using HKL3000. Run a molrep,find three molecule in a unit cell. I am trying to refine it with phenix, the R and R-free stuck at 34 and 41 respectively. Crystal: The crystal seems multiple thin plates and I tried to freeze the

Re: [ccp4bb] Structure Refinement

2013-02-15 Thread Pavel Afonine
Hi Bashir, if you send me the data and model (directly to my email address, not the whole list), then I will have a look. Also, please note there is Phenix mailing list for Phenix specific questions. Pavel On Fri, Feb 15, 2013 at 12:35 PM, Muhammed bashir Khan

Re: [ccp4bb] Structure Refinement

2013-02-15 Thread Remy Loris
A very likely possibility (but there may be others) is merohedral twinning, which can and often does occur in this space group, and these are typical R-values you would get stuck to in case of partial merohedral twinning. Checking the log file of truncate should be informative in this respect.

Re: [ccp4bb] Structure Refinement Program

2012-07-28 Thread Scott Foy
I plan to just clean up the data.

[ccp4bb] Structure Refinement Program

2012-07-23 Thread Scott Foy
Hello Everyone, We are computationally averaging several homologous protein structures into a single structure. This of course will lead to a single protein structure that possesses poor biophysical characteristics of bond lengths, bond angles, steric hindrance, etc. Therefore, we will need a

Re: [ccp4bb] Structure Refinement Program

2012-07-23 Thread Nat Echols
On Mon, Jul 23, 2012 at 9:50 AM, Scott Foy s...@mail.umkc.edu wrote: We are computationally averaging several homologous protein structures into a single structure. This of course will lead to a single protein structure that possesses poor biophysical characteristics of bond lengths, bond

Re: [ccp4bb] Structure Refinement Program

2012-07-23 Thread Edwin Pozharski
Scott, you are asking for opinions when you should be asking for hard data. CNS, refmac and phenix all can regularize a structural model. If your primary consideration is speed, you should simply try all three and compare cpu time. Cheers, Ed. On 07/23/2012 12:50 PM, Scott Foy wrote:

[ccp4bb] structure refinement and analysis work

2012-03-19 Thread Kevin Jin
Dear All, Do you need some help for structure refinement or structure analysis? I will be very happy to work for you, while I am looking for next position. To me, solving structure is a puzzle game and for fun. Regards, Kevin Jin