On 11 Aug 2011, at 17:40, Diana Tomchick 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%.
This is nastily anisotropic data; using the Sawaya diffraction anisotropy server lists principal components 23.2, -9.9, -13.3A^2; the resolution cut-off is roughly where the C*-axis goes to F/sigF=2 and there's a good deal of information left on the A* and B* axes. There is also a large cone of missing data around the A* axis, and both missing and poorly-correlated reflections at low resolution - beamstop issues? The peptide is arranged roughly parallel to the B axis. It's not an irredeemably bad apo structure, there are a few peptide flips and I can rebuild quickly to R/Rfree 0.188/0.259 against the aniso-corrected data from the Sawaya server (first step in rebuilding was deleting the C chain, and it's not coming back). Tom
