Re: [ccp4bb] refmac5 problem

2012-11-05 Thread Qixu Cai
Thank you very much for the help from all of you. I used "no prior phase information", and got R/Rfree = 0.2202/0.2544. I used "SAD data directly" and got R/Rfree = 0.2066/0.2302. I used "Hendrickson-Lattman coefficients" and got R/Rfree = 0.2255/0.2539. It seems that the "SAD data directly" gets

Re: [ccp4bb] refmac5 problem

2012-11-05 Thread Navraj Pannu
> > I am not sure how you would fare with SAD data directly.. > > If you would like a comparison, check out the refmac paper. http://journals.iucr.org/d/issues/2011/04/00/ba5152/index.html See Figure 1 - this shows model building with ARP/wARP on over 100 data sets using the different Refmac func

Re: [ccp4bb] refmac5 problem

2012-11-05 Thread Eleanor Dodson
I don't know what exactly the phenix.autosol output is. If you are satisfied with the solution and have a mtz file containing F sigF HLA etc, then use Hendrickson Lattmann coefficients. If there is only Phase/Fom then use that. I am not sure how you would fare with SAD data directly.. But bewa

Re: [ccp4bb] refmac5 problem

2012-11-05 Thread Garib N Murshudov
Dear Cai On 5 Nov 2012, at 09:46, Qixu Cai wrote: > Dear all, > > What's the difference between "no prior phase information", "phase and FOM", > Hendrickson-Lattman coefficients", and "SAD data directly" in the refmac5 GUI > of CCP4i? I would use SAD data directly if you have SAD data set. I

[ccp4bb] refmac5 problem

2012-11-05 Thread Qixu Cai
Dear all, What's the difference between "no prior phase information", "phase and FOM", Hendrickson-Lattman coefficients", and "SAD data directly" in the refmac5 GUI of CCP4i? I have a SAD dataset and solve the phase by phenix.autosol. Now I want to refine the structure by refmac5, which kind of i