On Thu, Aug 11, 2011 at 9:40 AM, Diana Tomchick < diana.tomch...@utsouthwestern.edu> wrote:
> A quick glance at the header of the PDB file shows that there is one > glaring discrepancy between it and the table in the paper that hasn't been > mentioned yet in this forum. The data completeness (for data collection) > reported in the paper is 95.7%, but in the header of the PDB file (actually, > in both the 2QNS and the 3KJ5 depositions) the data completeness (for data > collection) is reported as only 59.4%. The PDB header also contains an > inconsistency, with the data completeness (for refinement) reported as > 95.7%. Since the numbers of reflections reported for refinement versus data > collection in the PDB header differ by less than 1%, it appears that there's > been a bit of magical thinking that took place somewhere along the process > from data processing to final model refinement. Small wonder that the > refined geometry is so poor. Perhaps if these scientists had actually > collected a complete dataset, we would not be having this conversation. > The 59.4% figure may refer to anomalous data; the (non-anomalous) amplitudes in the 3kj5 data are 100% incomplete. Which is itself puzzling given the 95.7% figure, but it isn't obvious whether missing data led to the problems with this structure. -Nat
