Table 2.
Data collection, processing, and refinement statistics of the NOS inhibitor-bound structures
| PDB code | bsNOS-1 4LWB | bsNOS-2 4LWA | eNOS-1 4LUW | nNOS-1 4LUX |
| Data Collection | ||||
| Space group | P21212 | P21212 | P212121 | P212121 |
| Cell dimensions a, b, c; Å | 80.3, 95.1, 62.7 | 80.6, 95.0, 63.0 | 58.1, 106.6, 156.8 | 51.8, 110.9, 164.7 |
| Resolution, Å | 50–2.15 (2.19–2.15) | 50–2.06 (2.1–2.06) | 50–2.25 (2.29–2.25) | 50–1.86 (1.89–1.86) |
| Rmerge | 0.133 (0.581) | 0.076 (0.259) | 0.069 (0.613) | 0.066 (0.581) |
| I/σI | 17.9 (2.3) | 26.5 (3.8) | 19.4 (1.9) | 24.2 (1.7) |
| Completeness, % | 99.55 (99.02) | 99.49 (95.48) | 98.92 (96.90) | 99.23 (98.82) |
| Redundancy | 5.6 (3.9) | 5.4 (4.5) | 3.6 (3.5) | 4.0 (4.0) |
| Refinement | ||||
| Resolution, Å | 43.86–2.15 | 49.66–2.05 | 44.07–2.25 | 39.01–1.86 |
| No. of reflections | 26,851 | 29,233 | 46,580 | 80,292 |
| Rwork/Rfree | 0.185 (0.281)/0.233 (0.318) | 0.168 (0.196)/0.202 (0.225) | 0.184 (0.295)/0.233 (0.331) | 0.180 (0.315)/0.212(0.362) |
| No. of atoms | 3,249 | 3,283 | 6,941 | 7,326 |
| Protein | 2,957 | 2,949 | 6,438 | 6,682 |
| Ligand/ion | 93 | 75 | 207 | 181 |
| Water | 199 | 259 | 296 | 463 |
| B factors | ||||
| Protein | 43.3 | 32.2 | 44.2 | 40.7 |
| Ligand/ion | 48.9 | 32.5 | 44.5 | 33.3 |
| Water | 43.2 | 38.1 | 27.2 | 27.6 |
| rms deviations | ||||
| Bond lengths, Å | 0.012 | 0.013 | 0.016 | 0.015 |
| Bond angles, ° | 2.04 | 2.03 | 1.62 | 1.45 |
Values in parentheses are for highest-resolution shell.