TABLE 1.
Data collection and refinement statistics
| Data seta | WT-free | WT-4PI | H72A-free |
|---|---|---|---|
| Data collection statistics | |||
| Beamline | PF-AR NW12A | PF-AR NW12A | PF-BL6A |
| Wavelength (Å) | 1.000 | 1.000 | 1.000 |
| Space group | P43212 | P3121 | P43212 |
| Unit cell (Å) | a = b = 88.401; c = 193.885 | a = b = 143.725; c = 70.943 | a = b = 88.635; c = 191.473 |
| Resolution (Å)* | 50.00-1.95 (2.02-1.95) | 50.00-2.60 (2.69-2.60) | 50.00-2.40 (2.49-2.40) |
| No. of total reflections | 812,705 | 294,967 | 407,345 |
| No. of unique reflections | 57,002 | 26,300 | 30,777 |
| Completeness (%)* | 99.8 (100.0) | 100.0 (100.0) | 99.8 (100.0) |
| Redundancy* | 14.3 (14.1) | 11.2 (11.1) | 13.3 (12.7) |
| Mean I/σ(I)* | 65.3 (5.3) | 38.7 (4.3) | 48.3 (5.3) |
| Rmerge (%)* | 5.1 (40.9) | 6.9 (42.9) | 6.0 (47.2) |
| Refinement statistics | |||
| PDB code | 3E5J | 3E5K | 3E5L |
| Resolution range (Å) | 38.75-1.95 | 34.52-2.60 | 40.23-2.40 |
| No. of reflections | 53,921 | 24,928 | 29,066 |
| R factor/Rfree (%) | 19.0/21.1 | 17.6/23.6 | 18.4/23.5 |
| No. of TLS groups | 6 | 3 | 7 |
| Avg B-factor (Å2) | |||
| Protein | 29.5 | 39.6 | 40.2 |
| Heme | 30.8 | 35.9 | 38.3 |
| 4PI | 45.0 | ||
| Water | 53.5 | 50.3 | 54.2 |
| RMSD from ideal values | |||
| Bond length (Å) | 0.016 | 0.017 | 0.023 |
| Bond angle (°) | 1.604 | 3.549 | 2.186 |
| Ramachandran plot (%)b | |||
| Favored | 95.5 | 93.9 | 96.9 |
| Allowed | 2.9 | 4.5 | 2.1 |
| Outlier | 1.6 | 1.6 | 1.0 |
a
*, Values in parentheses are for the highest-resolution shell.
b
Determined by the RAMPAGE server (21).