Table 2 Statistics of X-ray diffraction data collection of AncLAAO-N5 for native and substrate binding forms (L-Gln, L-Trp, and L-Phe binding form).
From: Ancestral L-amino acid oxidases for deracemization and stereoinversion of amino acids
 | Native | Iodide-SAD | L-Gln binding | L-Trp binding | L-Phe binding |
---|---|---|---|---|---|
Space group | I422 | I422 | I422 | I422 | I422 |
Unit cell parameters | |||||
  a (Å) | 131.9 | 132.6 | 132.6 | 132.5 | 132.0 |
  b (Å) | 131.9 | 132.6 | 132.6 | 132.5 | 132.0 |
  c (Å) | 191.2 | 191.9 | 191.8 | 191.7 | 191.4 |
  α (degree) | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
  β (degree) | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
  γ (degree) | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
  X-ray source | BL5A (PF) | BL5A (PF) | BL5A (PF) | BL5A (PF) | BL5A (PF) |
  Wavelength (Å) | 1.00 | 1.70 | 1.00 | 1.00 | 1.00 |
  Resolution (Å) | 46.6-2.4 (2.49-2.40) | 48.0-2.6 (2.74-2.60) | 48.0-2.6 (2.74-2.60) | 47.9-2.4 (2.53-2.4) | 47.8-2.2 (2.32-2.20) |
  No. of reflectionsa | 877,891 | 2,780,097 | 704,737 | 899,166 | 1,156,916 |
  No. of unique   reflections | 33,315 | 26,611 | 26,591 | 33,554 | 43,030 |
  Completeness (%) | 100 (99.9) | 100 (100) | 100 (99.9) | 100 (99.9) | 100 (99.8) |
  I/sig(I) | 25.9 (5.5) | 58.9 (16.0) | 26.5 (6.2) | 30.8 (6.6) | 28.9 (7.0) |
  CC1/2 | 0.999 (0.967) | 1.00 (0.998) | 1.00 (0.953) | 1.00 (0.966) | 1.00 (0.978) |
  Rmergeb | 0.125 (0.674) | 0.085 (0.380) | 0.119 (0.687) | 0.107 (0.596) | 0.107 (0.597) |
  B of Wilson plot (Å)2 | 29.5 | 41.8 | 39.7 | 30.8 | 24.2 |
  Iodide sites |  | 39 |  |  |  |
  FOM before DMc |  | 0.38 |  |  |  |
  FOM after DMc |  | 0.69 |  |  |  |
  Rd | 0.171 |  | 0.207 | 0.208 | 0.173 |
  Rfreee | 0.231 |  | 0.276 | 0.270 | 0.211 |
 RMSD of geometry |  |  |  |  |  |
  Bond length (Å) | 0.008 |  | 0.009 | 0.008 | 0.008 |
  Bond angle (degree) | 0.92 |  | 1.04 | 0.92 | 0.88 |
 Geometry |  |  |  |  |  |
  Ramachandran outlier (%) | 0.5 |  | 0.7 | 0.3 | 0.3 |
  Ramachandran favored (%) | 99.5 |  | 99.3 | 99.7 | 99.7 |
 Average B factor (Å)2 |  |  |  |  |  |
  Protein atoms | 37.9 |  | 44.1 | 37.8 | 34.4 |
  Ligand atoms | 30.8 |  | 41.3 | 33.3 | 29.5 |
  Solvent atoms | 35.7 |  | 39.6 | 36.3 | 35.4 |
  PDB code | 7C4K |  | 7C4L | 7C4M | 7C4N |