Re: [ccp4bb] CNS and protein structure refinement

2011-02-16 Thread Ed Pozharski
A quick PDB search reveals that 551 crystal structures were deposited in 2010 that were refined with CNS. On Wed, 2011-02-16 at 13:32 +, REX PALMER wrote: > Does anyone still use CNS ? > Do we expect Rfree from CNS for example to be different from the value > given by Refmac at the end of the

Re: [ccp4bb] CNS and protein structure refinement

2011-02-16 Thread John R Helliwell
Dear Rex, Bernie and Fred, The following paper bears on the question of generally slight, but not always, R factor differences between published and recalculated Rfactors. [The paper is open access.] Greetings, John J. Appl. Cryst. (2010). 43, 669-676[ doi:10.1107/S0021889810015608 ] phenix.m

Re: [ccp4bb] CNS and protein structure refinement

2011-02-16 Thread Vellieux Frederic
Hi Rex, There will be small differences in particular due to the different ways of treating the solvent. How large of a difference are you talking about? Normally the difference should not be very large... And if this related to solvent effects, it will affect the low resolution reflections w

Re: [ccp4bb] CNS and protein structure refinement

2011-02-16 Thread Santarsiero, Bernard D.
Wed, February 16, 2011 7:53 am, Boaz Shaanan wrote: > Yes X 2 > > Boaz > > - Original Message - > From: REX PALMER > Date: Wednesday, February 16, 2011 15:32 > Subject: [ccp4bb] CNS and protein structure refinement > To: CCP4BB@JISCMAIL.AC.UK > >> Does an

Re: [ccp4bb] CNS and protein structure refinement

2011-02-16 Thread Boaz Shaanan
Yes X 2            Boaz - Original Message - From: REX PALMER Date: Wednesday, February 16, 2011 15:32 Subject: [ccp4bb] CNS and protein structure refinement To: CCP4BB@JISCMAIL.AC.UK > Does anyone still use CNS ? > Do we expect Rfree from CNS for example to be different fr

[ccp4bb] CNS and protein structure refinement

2011-02-16 Thread REX PALMER
Does anyone still use CNS ? Do we expect Rfree from CNS for example to be different from the value given by Refmac at the end of the refinement?   Rex Palmer   Birkbeck College