Re: [ccp4bb] Automatic LINK generation

2011-03-11 Thread Andrey Lebedev
Dear Hailiang There are several protein-sugar and sugar-sugar link defined in the standard refmac library. You may try running refmac with the default options with the input pdb file in which - sugar residues included, - no LINK record are specified. If all required links are in the refmac's

Re: [ccp4bb] Automatic LINK generation

2011-03-10 Thread Herman . Schreuder
Dear Hailiang, While apparently no response came, here my 2 cents: Even if there would be an automatic utitility to generate links based on distances, I would never use it. Either the sugars have been properly refined and then the link cards are present in the pdb file, or the sugars have been

Re: [ccp4bb] Automatic LINK generation

2011-03-10 Thread Thomas Lütteke
Dear Hailiang, as Herman Schreuder already wrote sugars are quite likely to contain errors. We are developing the PDB CArbohydrate REsidue check tool (pdb-care) in our group to help crystallographers locating problems in sugars. There will be an update soon, which includes checks for

Re: [ccp4bb] Automatic LINK generation

2011-03-10 Thread Enrico Stura
Does anybody know the pdb codes with proteins with O-linked sugars on THR. I support a program to help interpret sugars in poor electron density by stabilizing links. Coot helps a bit but branching poses a problem. Rather than based on distance like coot operates at present it should be best

Re: [ccp4bb] Automatic LINK generation

2011-03-10 Thread Thomas Lütteke
Dear Enrico, you can find information on PDB entries with carbohydrates in the GLYCOSCIENCES.de database: http://www.glycosciences.de/database/index.php To find entries with O-Glycans linked to Thr you can use the substructure search at