Table 1. Crystallographic data and statistics.
| Compound # | Compound 8 | Compound 9 | Compound 11 |
| ChemDiv # | 4596-0233 | C155-0065 | C155-0337 |
| PDB ID | 2W0B | 2W09 | 2W0A |
| Data collection | |||
| Wavelength, Å | 1.0000 | 1.0000 | 1.0000 |
| Resolution, Å | 1.56 | 1.57 | 1.60 |
| Unique reflections | 63021 | 59811 | 53704 |
| Redundancya | 5.5 (4.7) | 5.4 (3.4) | 5.1 (3.9) |
| Completness, % | 99.5 (99.1) | 95.8 (79.4) | 93.8 (77.7) |
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions (a, b, c), Å | 46.7, 84.8, 110.3 | 46.4, 85.1, 110.9 | 44.7, 85.7, 110.9 |
| Molecules in asymmetric unit | 1 | 1 | 1 |
| Solvent content, % | 40 | 40 | 40 |
| Rsym b, % | 5.2 (29.7) | 7.7 (32.8) | 7.0 (32.2) |
| I/σ | 32.1 (4.3) | 45.5 (4.4) | 32.5 (3.4) |
| Refinement | |||
| Reflections used in refinement | 62962 | 59743 | 53638 |
| Rcryst (Rfree)c, % | 16.4/20.1 | 18.8/22.2 | 18.9/23.2 |
| No. of atoms | 3989 | 3753 | 3726 |
| Protein | 3542 | 3409 | 3376 |
| Heme | 43 | 43 | 43 |
| Substrate | 24 | 24 | 22 |
| Water | 380 | 277 | 285 |
| Wilson plot B-values, Å2 | 15.2 | 22.6 | 18.7 |
| Mean B-factor, Å2 | 14.6 | 25.5 | 20.3 |
| Protein | 14.0 | 24.9 | 19.7 |
| Heme | 9.6 | 22.6 | 21.0 |
| Substrate | 14.9 | 29.0 | 21.0 |
| Water | 22.8 | 32.6 | 27.8 |
| r.m.s. deviations | |||
| Bond length, Å | 0.010 | 0.013 | 0.013 |
| Bond angles, ° | 1.3 | 1.4 | 1.4 |
| Ramachandran (%)d | 91.9/7.9/0.3 | 91.7/8.0/0.3 | 91.5/8.2/0.3 |
a
Numbers in parentheses correspond to the highest resolution shell.
b
Rsym = Σ|Ii−〈I〉|/ΣIi, where Ii is the intensity of the i th observation, and 〈I〉 is the mean intensity of reflection.
c
Rcryst = Σ∥Fo|−|Fc∥/Σ|Fo|, calculated with the working reflection set. Rfree is the same as Rcryst but calculated with the reserved reflection set.
d
Program PROCHECK [28], portions of the protein residues in most favored/additional allowed/generously allowed regions.