Re: [ccp4bb] Stuck rfree - possible non merohedral twinning ?

2013-08-25 Thread Bosch, Juergen
Hi Mahesh, if you use Refmac, then you can tell it to refine the twin fraction, no need to tell it the twin law as Refmac will figure it out. If you use phenix, you explicitly tell it the twin law and refine then with it. You can get the possible twin laws by running phenix.xtriage and looking

[ccp4bb] Stuck rfree - possible non merohedral twinning ?

2013-08-25 Thread Mahesh Lingaraju
Hello everyone, I collected a dataset which looked like it is twinned ( or a really long axis in the cell) and did not process in HKL2000 and MOSFLM but with some of help and suggestions from CCP4BB, XDS was able to process it. The data looks good upto 1.7 Å. However, the rfree is stuck at 0.34 e

Re: [ccp4bb] Can not optimize

2013-08-25 Thread Shane Caldwell
Hi Omi, Just to add to Preben's suggestion, something that jumps out from the conditions you list - those are all fairly chaotropic anions. It might also be worth looking into other anions from the same end of the Hofmeister series (i.e. bromide), and possibly chaotropic cations as well. Shane Ca