Table 1.
Crystallographic data collection and refinement statistics
| Data seta | nNOS-NMOA | nNOS-NEOA | nNOS-NHMA | nNOS-NMMA | nNOS-MHA | nNOS-tBOA |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| PDB code | 4FVW | 4FVX | 4FVY | 4FVZ | 4FW0 | 4GQE |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | ||||||
| a | 52.1 | 52.0 | 51.9 | 51.9 | 52.1 | 52.0 |
| b | 111.0 | 111.3 | 110.9 | 110.8 | 111.3 | 111.1 |
| c (Å) | 165.3 | 165.1 | 164.5 | 164.5 | 164.1 | 164.3 |
| Resolution (Å) | 1.80 (1.83-1.80) | 2.00 (2.03-2.00) | 1.70 (1.73-1.70) | 2.00 (2.03-2.00) | 1.95 (1.98-1.95) | 1.78 (1.81 -1.78) |
| Rsym or Rmerge | 0.077 (0.626) | 0.071 (0.588) | 0.055 (0.443) | 0.075 (0.636) | 0.064 (0.662) | 0.057 (0.746) |
| I / σI | 29.9 (1.8) | 19.7 (1.7) | 31.8 (2.0) | 23.3 (1.9) | 24.3 (2.0) | 31.6 (2.3) |
| No. unique reflections | 88,431 | 65,282 | 102,661 | 65,397 | 70,555 | 88,147 |
| Completeness (%) | 99.6 (99.9) | 99.6 (97.8) | 97.5 (99.2) | 99.4 (99.9) | 99.6 (99.9) | 99.4 (98.7) |
| Redundancy | 4.2 (3.6) | 4.0 (3.6) | 5.0 (4.6) | 3.8 (3.8) | 4.0 (4.0) | 4.5 (3.8) |
| Refinement | ||||||
| Resolution (Å) | 1.81 | 2.00 | 1.70 | 2.00 | 1.95 | 1.80 |
| No. reflections used | 83,967 | 61,988 | 97,474 | 61,954 | 66,998 | 83,676 |
| Rwork/Rfreeb | 0.181/0.218 | 0.181/0.221 | 0.184/0.212 | 0.202/0.248 | 0.194/0.232 | 0.189/0.222 |
| Mean B value (Å2) | 48.03 | 47.98 | 36.52 | 52.98 | 43.26 | 46.80 |
| No. atoms | ||||||
| Protein | 6687 | 6659 | 6679 | 6667 | 6655 | 6662 |
| Ligand/ion | 171 | 165 | 157 | 160 | 167 | 153 |
| Water | 374 | 388 | 419 | 262 | 322 | 380 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.013 | 0.013 | 0.012 | 0.015 | 0.013 | 0.013 |
| Bond angles (deg) | 2.019 | 1.424 | 1.303 | 1.522 | 1.352 | 2.051 |
a
See Figure 1 for nomenclature and chemical formulae of NHA analogues.
b
Rfree was calculated with the 5% of reflections set aside throughout the refinement. The set of reflections for the Rfree calculation were kept the same for all data sets according to those used in the data of the starting model (1OM4).