Re: [ccp4bb] ligand mismathces in pdb deposit

2014-09-14 Thread Danilo Belviso
Dear Bing Wang, To solve your problem, you may try to take a eme ligand directly from a PDB that contains it, e.g. 1HRC. You should download the PDB file and to copy and paste the ligand coordinates in a new file and then use this new pdb file to refine your structure. It could be a good s

Re: [ccp4bb] ligand mismathces in pdb deposit

2014-09-14 Thread Edward A. Berry
1. what is the 3-letter code (residue type) of your heme? Ligand Explorer shows maybe half a dozen ligands for heme. Most notable HEM (protoporphrin 9 with Fe), HEC (same but with the double bonds in the vinyl substituents saturated) and HEA (heme a). There is even an entry for the trypanosomal/Eu

Re: [ccp4bb] ligand mismathces in pdb deposit

2014-09-14 Thread Paul Emsley
On 12/09/14 23:28, Wang, Bing wrote: Hi guys, Hello. A quick question about pdb deposition! My protein has a common ligand 'heme' which mismatches with the ligand in pdb CCD (/Chemical Component Dictionary/). What makes you think so? However i didn't find any differences in it. Is that