Table 1.
Data collection and refinement statistics.
| Space Group | C2 |
|---|---|
| Unit cell parameters (Å, °) |
a = 166.8 b = 194.2 c = 108.7 β = 121.4 |
| Wavelength | 1.000 |
| Resolution (Å) | 47.02–2.15 (2.19–2.15)a |
| Observations | 587,377 (21,732) |
| Unique reflections | 158,884 (7,418) |
| Rmerge(I) | 0.089 (0.787) |
| Rmeas(I) | 0.105 (0.975) |
| Rpim(I) | 0.054 (0.563) |
| Mean I/σ | 8.7 (1.7) |
| Mean CC1/2 | 0.996 (0.649) |
| Completeness (%) | 99.5 (94.1) |
| Multiplicity | 3.7 (2.9) |
| No. protein residues | 1949 |
| No. of atoms | |
| Protein | 14540 |
| FAD | 106 |
| Proline | 72 |
| Sulfate ions | 70 |
| Water | 719 |
| Rwork | 0.209 (0.320) |
| Rfreeb | 0.239 (0.379) |
| RMSD bond lengths (Å) | 0.007 |
| RMSD bond angles (°) | 0.890 |
| Ramachandran plot c | |
| Favored (%) | 98.39 |
| Outliers (%) | 0.05 |
| Clashscore (PR) c | 2.69 (99%) |
| MolProbity score (PR) c | 1.31 (99%) |
| Average B-factor (Å2) | |
| Protein | 39.6 |
| FAD | 32.9 |
| Proline | 48.1 |
| Sulfate ions | 79.4 |
| Water | 37.3 |
| Coordinate error (Å) d | 0.28 |
| PDB ID | 6BSN |
a
Values for the outer resolution shell of data are given in parentheses.
b
5% test set.
c
From MolProbity. The percentile ranks (PR) for Clashscore and MolProbity score are given in parentheses.
d
Maximum likelihood-based coordinate error estimate reported by phenix.refine.