Re: [ccp4bb] Off topic: 'Difficult' Datasets for Processing Practice

2018-10-02 Thread Whitley, Matthew J
Hi Andrew, Thanks very much for your reply. I have taken a look at the example data sets you referred me to, and I am most interested in example 7, the case with multiple lattices. I will process this one myself and might include it during my tutorials. This is for the Cold Spring Harbor

Re: [ccp4bb] conversion from pdb to cif format changes R factors ... why?

2018-10-02 Thread Christian Roth
Hi Tony, is that for all structures or just some? I recall there was a problem when one has used TLS refinement. The deposition task runs a 0 cycle refmac job to recreate the statistics. If there is a difference, e.g no TLS included that might explain the difference. Cheers Christian

[ccp4bb] conversion from pdb to cif format changes R factors ... why?

2018-10-02 Thread Antonio Ariza
Hi all, I'm wondering if anyone else has noticed this ... or is there something I am missing here? One of the reviewers of my latest manuscript just pointed out that the R factors in my validation reports are significantly different (i.e. worse) than those I stated in the paper. So, I

Re: [ccp4bb] Search by name on the PDB fails

2018-10-02 Thread Gert Vriend
The MRS server at the CMBI (http://mrs.cmbi.umcn.nl/) is very quick. It is not a dedicated ligand searcher, but it finds 23 files with tetraethylene glycol. It is just a Google-like text-search engine, but much smarter than grep; for example "tetraetylene glycol" suggests that you might want