[ccp4bb] Structure-function PhD position (UK only)

2015-01-11 Thread Harmer, Nicholas
Dear all, I have a PhD position in my laboratory, starting in September 2015. The position will be looking to elucidate the biosynthetic pathway for two unusual sugars from Coxiella, and will have good opportunities for interesting structural work. Unfortunately due to the funding it is only su

Re: [ccp4bb] Bulk solvent

2015-01-11 Thread Tim Gruene
Dear Alaistair, this sound a little like the SQUEEZE command in Platon (with dummies placed at the spurious regions), although I am not an expert about what SQUEEZE does in detail. If your structure is not too large, you could give it a try. The Polymerase is too large for Platon, but it works wit

Re: [ccp4bb] Bulk solvent

2015-01-11 Thread Alastair Fyfe
A related/follow-on question, hopefully on the same topic: When mask-based solvent modeling leads to problems caused by calculation of an inappropriate mask (eg inclusion of disordered loops or inaccessible pockets as bulk-solvent volume) it seems that a feasible workaround is to (a) output th

Re: [ccp4bb] Bulk solvent

2015-01-11 Thread Eleanor Dodson
Yes. If the model is incomplete it is obviously not sensible to use the mask based solvent - you will tend to lose the unmodelled features. It also gives unrealistically low R factors for a crystal with high solvent content. However the best test would be to analyse maps and try to decide if & when

Re: [ccp4bb] correction of Ramachandran outlier by Coot

2015-01-11 Thread Eleanor Dodson
Not easy to do that in the abstract! Look for obvious errors - is there a CISpeptide near by which has been labelled wrongly in the PDB? Is there a genuine error - too many residues, lost residues etc? Or is it just that the density is poor, and it is hard to fit any coordinates and equally hard to

Re: [ccp4bb] CCP4 Scalepack2mtz problem: Anisotropy correction failed

2015-01-11 Thread Eleanor Dodson
Well - I really need to see the output.sca file with the reflection list to test the problem properly, but this log file does show your reflections at the highest resolution are very weak, and maybe not useful. Try cutting the resolute a bit and see what happens. Eleanor On 11 January 2015 at 00:0

[ccp4bb] correction of Ramachandran outlier by Coot

2015-01-11 Thread Dialing Pretty
Dear All, Will you please introduce me the ways to correct Ramachandran outlier by Coot? Dialing