Re: [ccp4bb] Pseudo-symmetry/refinement

2010-10-17 Thread Esko Oksanen
Mike, You could try rigid body refinement against the weak reflections to get the position of the molecules right and then normal restrained refinement against the strong reflections. I had a case like this some years ago and that helped... Esko On 17.10.2010, at 6.48, Mike John

[ccp4bb] coot color question

2010-10-17 Thread Hailiang Zhang
Hi, Is there anyway coot can color molecule backbone by diffrerent residue ranges specified by user? Any other directions for doing this in VMD will also be appreciated! Hailiang

Re: [ccp4bb] Pseudo-symmetry/refinement

2010-10-17 Thread Seema Nath
Would you please explain how to proceed for rigid body refinement against weak reflection normal restrained refinement against strong reflection.

[ccp4bb] Big difference between anomalous map and density modification map

2010-10-17 Thread Wu, Mousheng
Dear All, I have a MAD dataset at 4Å and shelxD can find clear-cut 10 solutions (my protein has 12 methionines). I ran autosharp to refine them followed by density modification. After density modification, I ran solvent flattening. Then I calculated the anomalous map using the phase from sharp

[ccp4bb] Reindexing scaled data

2010-10-17 Thread Daniel Bonsor
Hi all, This maybe a simple/stupid question. I collected data at the synchrotron, integrated and scaled the data in P222 using HKL2000, though I should of scaled the data as P212121. When I try to reindex using Reindex I get a message of You are changing the symmetry of merged data are

Re: [ccp4bb] peculiar twinning case

2010-10-17 Thread Gerard Bricogne
Dear Ed, You might well have a case of something called lattice-translocation disorder, which is indeed an intermediate type of disorder with partially coherent interference between crystal domains related by non-lattice translations. Take a look at a recent paper on the subject (for