Table 1.
Data collection and refinement statistics.
| Human P450 2A6 construct | N297Q | L240C/N297Q | N297Q/I300V |
|---|---|---|---|
| PDB code | 2PG5 | 2PG6 | 2PG7 |
| Data collection | |||
| Space group | P21 | P21 | P21 |
| Used wavelength (Å) | 0.98 | 0.98 | 0.98 |
| Resolution limit (Å)1 | 1.95 (2.02 – 1.95) | 2.50 (2.59 – 2.50) | 2.80 (2.87 – 2.80) |
| Cell parameters | |||
| a, b, c (Å) | 70.85, 157.97, 103.74 | 70.70, 158.25, 103.76 | 70.89, 159.39, 104.10 |
| β(°) | 92.23 | 92.09 | 91.92 |
| X-ray source | BL11-1 SSRL | BL 1-5 SSRL | BL 9-1 SSRL |
| Total observations1 | 573507 | 221269 | 268802 |
| Unique reflections1 | 163342 (15732) | 70956 (6642) | 56574 (4147) |
| Completeness of all data (%)1 | 99.2 (95.5) | 94.0 (88.3) | 99.6 (99.4) |
| Mean I /σ1 | 28.1 (2.5) | 16.8 (3.4) | 4.5 (1.2) |
| Rsym –value (%)1,2 | 8.9 (38.3) | 9.6 (23.8) | 13.0 (63.0) |
| Refinement | |||
| Resolution range (Å) | 35.0 – 1.95 | 40.0 – 2.53 | 40.0 – 2.80 |
| Reflections used | 163265 | 70898 | 56547 |
| Reflections used in Rfree set | 8012 | 3604 | 2827 |
| Rcryst/ Rfree3 | 0.215/0.239 | 0.209/0.261 | 0.235/0.289 |
| Protein atoms | 15014 | 15019 | 15014 |
| Solvent atoms | 648 | 309 | 91 |
| Heme atoms | 172 | 172 | 172 |
| Ethylene glycol atoms | 16 | 0 | 0 |
| R.m.s. deviation4 | |||
| Bond angles (°) | 1.3 | 1.3 | 1.4 |
| Bond lengths (Å) | 0.007 | 0.008 | 0.009 |
1
Values in parentheses indicate data in the highest resolution shell.
2
Rsym = ΣhΣj | <I(h)> - I(h)j| / ΣhΣj<I(h)>, where I(h) is the intensity of an individual reflection and <I(h)> is the mean intensity of that reflection.
3
Rcryst or Rfree = Σ| |Fo| - |Fc| | / Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
4
R.m.s. deviations relate to the Engh and Huber parameters [40].