Table 1.

Statistics of data collection and refinement

ComplexSa (WT)/ cmpd 1/NADPHSa (V31Y,F92I)/ cmpd 1/NADPH
PDB ID3F0Q3LG4
Space groupP6122P61
Unit cell (a,b,c in Å)a = b = 79.16, c = 108.80a = b = 88.752, c = 103.167
Resolution, (last shell, Å)25.9 - 2.10 (2.29 - 2.08)42.8 - 3.15 (3.23 - 3.15)
Completeness, % (last shell,%)87.9 (95.3)91.2 (99.7)
Redundancy (last shell)10.40 (12.2)5.0 (5.4)
Rsym (last shell)0.050 (0.143)0.061 (0.379)
I/σ〉 (last shell)8.6 (2.7)14.5 (3)
Refinement statistics
R-factor/Rfree0.196; 0.2310.26; 0.292
Rms deviation bond lengths (Å), angles (°)0.010; 1.3860.007; 1.219
Average B factors (Å2): overall; NADPH; compound 120.6; 16.7; 21.888.7; 94.7; 68.5
Residues in most favored regions, allowed regions (%)90.4, 9.687.5; 12.5