Table 1. Data collection, processing, refinement, and phasing statistics
Statistics SeMet λ = 0.9806 Å SeMet λ = 0.9799 Å SeMet λ = 0.9683 Å α-KIV complex λ = 1.5418 Å Leucine complex λ = 1.5418 Å
Data collection and processing
   Resolution, Å 50-2.6 50-2.6 50-2.7 30-2.0 30-2.3
   Total reflections 246,934 247,857 137,560 718,275 185,034
   Unique reflections 34,054 34,207 33,783 74,305 49,393
   Completeness (final shell), % 99.2 (98.4) 99.3 (98.5) 99.0 (98.1) 98.4 (96.0) 99.8 (100.0)
    I/σ (final shell) 14.8 (4.2) 16.9 (5.0) 11.1 (3.3) 34.6 (3.0) 16.0 (3.1)
    R merge (final shell), % 9.2 (44) 8.5 (37) 8.7 (38) 7.2 (65) 10.9 (45)
    R ano 0.074 0.063 0.073
Refinement
   No. of reflections, working/test 66,888/3,740 44,419/2,467
    R/R free 0.169/0.197 0.191/0.244
   rms deviations, bonds/angles 0.016/1.47 0.015/1.46
   Average B factors, Å2 39.2 29.6
   Protein atoms 8,670 8,610
   Substrate atoms 16 18
   Ions 3 0
   Water molecules 466 281
Phasing
    solve figure of merit (22× Se) 0.43
    solve Z score 72.09
    resolve figure of merit 0.53