[ccp4bb] Studentships in Newcastle

2015-06-18 Thread Martin Noble
Dear all, Please find attached an advert for a Ph.D. studentship to apply structural biology and inhibitor design to tackle protein arginine methyl transferases in a collaboration between the departments of chemistry and the Northern Institute for Cancer Research. Best wishes, Martin Noble

Re: [ccp4bb] Refmac refinement R factors going up..... TLS issue?

2015-06-18 Thread Boaz Shaanan
Hi Christian, I usually send the pdb back to the tlsmd server after any manipulation of the model just to be on the safe side. I'm not sure whether that'll make any difference in your case but it's perhaps worth trying. Cheers, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences

Re: [ccp4bb] Refmac refinement R factors going up..... TLS issue?

2015-06-18 Thread Shane Caldwell
Hi Christian, I've seen this behaviour as well. I'm not an expert but I rationalized the situation as the TLS parameters for an incomplete model getting overfit as the missing/wrong parts of the model pull on the TLS parameters. REFMAC doesn't alternate between TLS and coordinate refinement, so you

[ccp4bb] Refmac refinement R factors going up..... TLS issue?

2015-06-18 Thread Christian Roth
Hi all, I refine a structure with TLS and restrained refinement in Refmac. After the run finished, I fixed a few outliers manually in Coot, saved that file and used that with the original TLS file from TLSMD for the next round of refinement. As soon as the restrained refinement starts the R-f

Re: [ccp4bb] Refmac_5.8.0103: No reflections in resolution bin ???????

2015-06-18 Thread Eleanor Dodson
Just what it says - if you look at the log file (search for $TABLE) you will see a resolution bin has no reflections. Maybe your data is very incomplete at high resolution? Maybe the cell is very smal and you can reduce the numbers of bins.. So suggestions would be - change the resolution range, r

[ccp4bb] Refmac_5.8.0103: No reflections in resolution bin ???????

2015-06-18 Thread Manal A Swairjo
In running refmac (restrained refinement, P21 space group, 68-1.94 Angstrom data), the program stops with the error: Refmac_5.8.0103: No reflections in resolution bin ??? Any idea what is causing this? Manal A. Swairjo, Ph.D. Assistant Professor Graduate College of Biomedical Sciences Weste