TABLE 2.
Data collection and refinement statisticsa
| Parameter | Value(s) for complex: |
|
|---|---|---|
| FAldDH/substrate | FAldDH/NAD+ | |
| Data collection statistics | ||
| Resolution range (Å) | 92.04–2.29 (2.37–2.29) | 78.33–3.08 (3.29–3.08) |
| Space group | P41212 | P41212 |
| Unit cellb (Å) | 98.71, 98.71, 254.73 | 99.38, 99.38, 254.60 |
| Total no. of reflections | 841,693 (79,325) | 178,295 (31,311) |
| No. of unique reflections | 57,590 (4,945) | 24,631 (4,349) |
| Multiplicity | 14.6 (14.3) | 7.2 (7.2) |
| Completeness (%) | 97.41 (86.95) | 99.90 (99.90) |
| I/σI | 14.82 (0.84) | 6.30 (0.70) |
| Rmerge | 0.176 (4.78) | 0.371 (2.64) |
| Rmeas | 0.182 (4.96) | 0.399 (2.84) |
| Rp.i.m. | 0.04713 (1.282) | 0.1446 (1.035) |
| CC1/2 | 0.999 (0.563) | 0.991 (0.505) |
| Refinement statistics | ||
| No. of reflections | 56,699 (4,937) | 23,468 (2,126) |
| No. of reflections for Rfree | 2,742 (235) | 1,139 (98) |
| Rwork (%) | 22.62 (42.82) | 21.78 (40.43) |
| Rfree (%) | 26.72 (46.56) | 27.30 (43.39) |
| No. of nonhydrogen atoms | 7,402 | 7,475 |
| Macromolecules | 7,350 | 7,350 |
| Ligands | 4 | 92 |
| Solvent | 48 | 33 |
| No. of protein residues | 975 | 975 |
| RMSD | ||
| Bond length (Å) | 0.002 | 0.005 |
| Bond angle (°) | 0.61 | 0.72 |
| Ramachandran plot (%) | ||
| Favored regions | 96.1 | 95.9 |
| Allowed regions | 3.9 | 4.1 |
| Outliers | 0 | 0 |
| Avg B factor (Å2) | 73.92 | 86.09 |
| Macromolecules | 73.98 | 85.84 |
| Ligands | 88.34 | 121.80 |
| Solvent | 62.38 | 43.41 |
a
Statistics for the highest-resolution shell are shown in parentheses.
b
Values shown are for dimensions a, b, and c.