Re: [ccp4bb] Question on calculation of RMSD

2010-11-15 Thread Goragot Wisedchaisri
I would first calculate least square superposition of the first monomer between 2 structures (one to be fixed and one to be moved) using a program such as lsqkap or any other programs suggested by others. You may need to define a relevant region for the superimposition. Then take the output

Re: [ccp4bb] FOM: Phaser vs SigmaA

2010-10-21 Thread Goragot Wisedchaisri
, 2010 at 04:58:34PM -0700, Goragot Wisedchaisri wrote: Hi, I have helices that I did rigid body refinement with Phaser (after phased rotation and phased translation in Molrep). I compare FOM output by Phaser to the FOM computed by sigmaA using the Phaser refined coordinates and found that FOM from

[ccp4bb] FOM: Phaser vs SigmaA

2010-10-20 Thread Goragot Wisedchaisri
Hi, I have helices that I did rigid body refinement with Phaser (after phased rotation and phased translation in Molrep). I compare FOM output by Phaser to the FOM computed by sigmaA using the Phaser refined coordinates and found that FOM from Phaser is only about half (~0.25) of FOM from

Re: [ccp4bb] difficult P1 crystal

2010-09-30 Thread Goragot Wisedchaisri
We had a P1 case with 8 molecules/asu and the crystal diffracted to 2A resolution. Initial indexing showed that the data could be indexed in P212121 space group but the data could not be merged in this space group (Rsym 60%). P1 was the only space group that we could merge the data (Rsym 10%).