[ccp4bb] Correcting 3-letter codes based on protonation states in a PDB file

Dear all - I'm working with a PDB file with explicit hydrogens where many of the histidines are in protonated form due to crystallization at low pH. Unfortunately, although the additional protons are present in the model for the positively charged histidines, the residues in question are

[ccp4bb] Job Opportunities on the DL_POLY project theme "Beyond Classical Molecular Dynamics"

Hello, Two EPSRC postdoctoral research positions, one at the University of Bristol (UK) and one at STFC Daresbury Laboratory (UK), are available funded by the EPSRC Software Infrastructure grant DL_POLY_4: Beyond Classical Molecular Dynamics. This project is a collaboration between the School

[ccp4bb] CCP4 series 7.0 update 042

Dear All updates 042 has been release. This contains DIALS 1.6.0 (2017-06-02): • dials/xia2: dynamic masking of diamond anvil cells for DLS I19-2 high pressure experiments • JMP improvements to mosaic spread estimate (#342, #119) xia2 0.5.319: • xia2: new xia2.html