Table 2

Refinement statistics.

Resolution range18.0 to 1.77 Å
Reflections in working set82,005
Reflections in test set 2541
R cryst * 20.20%
R free 22.7%
Number of non-hydrogen protein atoms 5554
Number of solvent molecules751
RMS deviation from ideal
Bond lengths 0.0050 Å
Bond angles 1.13°
Average protein 26.5
Average solvent 38.5
RMS bonded atoms 0.554
  • * Rcryst = ΣhklFobs| − |Fcalc∥/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively, for the hklreflections.

  • Rfree is calculated for a set of reflections that were not included in atomic refinement (33). Both Rcryst andRfree are calculated with no σ cutoff.