Table 1.
Data collection and refinement statistics.
| BMC-H2 | |
|---|---|
| Data collection | |
| Resolution range (Å) | 49.6 – 3.59 (3.65 – 3.59) |
| Space group | P 21 3 |
| Unit cell dimensions (Å / °) | 325.5 325.5 325.590 90 90 |
| Total reflections | 5,385,926 (254,230) |
| Unique reflections | 133,312 (6,556) |
| Multiplicity | 40.4 (38.8) |
| Completeness (%) | 100.0 (99.9) |
| Mean I/sigma(I) | 8.7 (1.5) |
| R-merge | 0.58 (4.1) |
| R-meas | 0.60 (4.2) |
| CC1/2 | 0.938 (0.808) |
| Refinement | |
| Resolution range (Å) | 49.1 – 3.59 (3.72 – 3.59) |
| Number of reflections | 133,266 (13,205) |
| Number of reflections used for R-free | 1,676 (167) |
| R-work (%) | 17.1 (27.5) |
| R-free (%) | 20.9 (31.1) |
| Number of non-hydrogen atoms | 39,510 |
| macromolecules | 39,460 |
| ligands | 50 |
| solvent | 0 |
| Protein residues | 5,521 |
| RMS (bonds, Å) | 0.001 |
| RMS (angles, °) | 0.37 |
| Ramachandran favored (%) | 96.2 |
| Ramachandran allowed (%) | 3.8 |
| Ramachandran outliers (%) | 0 |
| Clashscore | 4.3 |
| Average B-factor (Å2) | 113 |
Statistics for the highest-resolution shell are shown in parentheses.