Re: [ccp4bb] Follow up to TLS, NCS and refinement

2010-04-12 Thread Eleanor Dodson
A thought - are these molecules related by a non-crystallographic translation involving 0.5 along any axes. In such a case it is easy to get the space group wrong, and assign a "1 axis when it is really only a pseudo 21. if that happends your refinement will stick.. I think that at that resolu

Re: [ccp4bb] Follow up to TLS, NCS and refinement

2010-04-09 Thread Ed Pozharski
On Thu, 2010-04-08 at 23:26 +0100, Daniel Bonsor wrote: > both the Rfactor and Rfree get stuck at 30% and 36% according to http://xray.bmc.uu.se/gerard/supmat/rfree2000/plotter.html these are higher than expected. With that said, R/Rfree should not be a fetish, and your model may be fine (i.e. a

Re: [ccp4bb] Follow up to TLS, NCS and refinement

2010-04-08 Thread Nathaniel Echols
On Thu, Apr 8, 2010 at 3:26 PM, Daniel Bonsor wrote: > Following my previous question, there was something wrong with the staring > model for molecular replacement. Now that is sorted, I have 8 complexes in > the ASU. After a few rounds of refinement with NCS and isotropic Bfactors, > both the Rf

[ccp4bb] Follow up to TLS, NCS and refinement

2010-04-08 Thread Daniel Bonsor
Hello again! Following my previous question, there was something wrong with the staring model for molecular replacement. Now that is sorted, I have 8 complexes in the ASU. After a few rounds of refinement with NCS and isotropic Bfactors, both the Rfactor and Rfree get stuck at 30% and 36%, resp