[phenixbb] Refinement Problem

[Christopher W Davies]

I am fairly certain that I have the correct space group.  I had initially processed my data in P3, P31, and P32, however, I could not obtain a molecular replacement solution.  I then went back to APS and reprocessed my data in higher space groups and I found three more space groups, P321, P3121, and P3221.  P3221 was the only space group to give me a molecular replacement solution.

Thanks for you help.

Chris

----- Original Message -----
From: "Kelly Daughtry" <kddaught at bu.edu>
To: "PHENIX user mailing list" <phenixbb at phenix-online.org>
Sent: Wednesday, January 12, 2011 5:15:40 PM
Subject: Re: [phenixbb] Refinement Problem



Hello Chris, The standard question here is: Are you certain of your space group? That seems to be the main culprit behind R factors that wont decrease. 
Can you provide some statistics showing your confidence in your space group? 



Kelly Daughtry 

******************************************************* 
Kelly Daughtry, Ph.D. 
Post-Doctoral Fellow, Raetz Lab 
Biochemistry Department 
Duke University 
Alex H. Sands, Jr. Building 
303 Research Drive 
RM 250 
Durham, NC 27710 
P: 919-684-5178 
******************************************************* 



On Wed, Jan 12, 2011 at 5:12 PM, Christopher W Davies < cdavies at purdue.edu > wrote: 




I am having an issue with refining my structure. I have a 2.36 A resolution dataset. I have found a solution by molecular replacement in the space group P3221. I have been refining the structure, however, my Rfactor/Rfree are not decreasing even though I have good density. My current Rfactor/Rfree values are .40/.43. Can anyone help me? 


Thanks. 

Chris 
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