Re: [ccp4bb] Refinement of crystals containing a mixture in the asymmetric unit

2013-08-23 Thread Paul Paukstelis
As an update, this approach did not work in Refmac, but as Pavel suggested it worked fine with phenix.refine. --paul On 08/23/2013 11:51 AM, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Paul, have you actually tried using the 'alternate location indicator' with two di

Re: [ccp4bb] Refinement of crystals containing a mixture in the asymmetric unit

2013-08-23 Thread Pavel Afonine
Hi Paul, I would have them both in PDB file with different non-blanc altLocs and arbitrary starting occupancies and that will work in refinement (in phenix.refine for sure, can't tell for other programs). Pavel On Fri, Aug 23, 2013 at 8:39 AM, Paul Paukstelis wrote: > Greetings, > > We have bee

Re: [ccp4bb] Refinement of crystals containing a mixture in the asymmetric unit

2013-08-23 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Paul, have you actually tried using the 'alternate location indicator' with two different residues? I would not be surprised if that would work with refmac. Best, Tim On 08/23/2013 05:39 PM, Paul Paukstelis wrote: > Greetings, > > We have been

[ccp4bb] Refinement of crystals containing a mixture in the asymmetric unit

2013-08-23 Thread Paul Paukstelis
Greetings, We have been working on a few DNA crystals in which the asymmetric unit contains a stoichiometric (or nearly so) mixture of two similar but distinct oligonucleotides. The resolution is medium to low (2.7-2.8) but for a few of these there are some hints from the density for two diff