Not sure if anyone has mentioned this but for example what sort of maps are you using for your refinement. Have you tried density modification, or simulated annealing and or omit maps. These can really be useful for finding parts of your model that are not consistent with the data. Good luck! Gina
________________________________ From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of atul kumar Sent: Friday, June 18, 2010 5:14 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] model refinement (corrections, apologies!) Dear all Thanks for your replies. And thanks to all those who noticed that I had posted wrong unit cell dimensions for P3221 (which I picked from the header of the template pdb). My space group is P3221 (unit cell 54.8 54.8 100.1 90 90 120). Data quality appears fine. I/sigI=4.9; Rmerge=0.088; Completeness=99.9 (outershell values are: 2.3; 0.333; 99.9 respectively) As mentioned above, I solved the structure by molecular replacement and there appears to be no twinning. There are no major unmodelled densities. A couple of small blobs are present, which I think may be glycerol or some other molecule from my crystallization buffer but I still need to model these. Other than that, there are no major issues. I was just wondering if the present R-factor values seem alright for a 1.9 ang data, which many of you have suggested it does? Thanks again. Any other suggestions/comments are still welcome. Atul On Fri, Jun 18, 2010 at 7:39 AM, atul kumar <atulsingh21...@gmail.com> wrote: Dear all I am trying to solve structure of data set at 1.9 A,r merge 9.3,it belongs to space group P3221 unit cell 160.78 157.32 135.62 90.0 90.0 90.0,i has no NCS ,i did tls refinement as well but after water addition the r factor and r free is stucked at 22 and 25 respectively.suggestions are requested for the same. regards Atul Kumar Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, New Jersey, USA 08889), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system.
