Re: [ccp4bb] PDB header info wrong.

2011-10-28 Thread George M. Sheldrick
Dear Ian, Truncating the data to 10A and then filling in the missing hkl values and including them with Fo replaced by e.g. DFc is an established way of improving the maps (at the cost of a little model bias), but the novel twist in your example was the assignment of R-free flags to these missing

Re: [ccp4bb] PDB header info wrong.

2011-10-28 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Ian, "10.00A" sounds very much like somebody used shelxpro to create an ins-file from a PDB file and did not correct the SHEL card to include low resolution data. So the data may well contain data at 84A, but shelx does not use the data if the S

[ccp4bb] PDB header info wrong.

2011-10-27 Thread Ian Tickle
Hi, currently Refmac writes the wrong info for the low resolution cutoff, for example: REMARK 3 PROGRAM : REFMAC 5.6.0119 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 84.35 In contrast Shel-X