Table 2.

Crystallographic refinement of photostationary state structure. Refl., reflections; Compl. completeness; conf., conformations.

All-atom refinementSelected-atom refinementRefl.F > 3σ (n)Compl. (%)
Refined atom positions (n)115885
Residues in molecule (n)125125
Residues with dual conf. (n)1211
Water molecules (n)5556
Root mean square deviation
Bond length (Å)0.0130.013
Bond angles (degrees)1.7851.605
Rcryst* (%) by resolution (Å)
10-3.019.323.1197594.4
3.0-2.4 (10-2.4)20.3 (19.7)23.4 (23.2)1891 (3866)93.9 (94.1)
2.4-2.1 (10-2.1)20.6 (19.9)23.6 (23.3)1839 (5705)90.3 (92.9)
2.1-1.9 (10-1.9)20.3 (20.4)26.4 (23.8)1687 (7392)78.4 (89.3)
  • *Rcryst = HΣ

  • ∣∣Fobs(H)∣ − kFcalc(H)∥/HΣFobs(H), standard crystallographic R factor where Fobs(H) and Fcalc(H) are the observed and calculated structure factor amplitudes of a reflection with the indices H = (h, k, l).