Table 1.
X-ray Diffraction Data Collection and Refinement Statistics
| A206W | |
|---|---|
| Space group | P212121 |
| Unit cell parameters (Å) | a = 95.42, b = 151.38, c = 175.55 |
| Wavelength (Å) | 1.000 |
| Resolution (Å)a | 58.52 – 1.90 (1.93 – 1.90) |
| Observationsa | 1441588 (64876) |
| Unique reflectionsa | 199837 (9787) |
| Rmerge(I)a | 0.141 (1.002) |
| Rmeas(I)a | 0.152 (1.088) |
| Rpim(I)a | 0.057 (0.421) |
| Mean I/σa | 13.4 (2.0) |
| Mean CC1/2a | 0.997 (0.762) |
| Completeness (%)a | 100 (100) |
| Multiplicitya | 7.2 (6.6) |
| No. protein residues | 1959 |
| No. of atoms | |
| Protein | 15361 |
| FAD | 106 |
| Water | 1462 |
| R work a | 0.1688 (0.2922) |
| R free a,b | 0.1986 (0.3391) |
| RMSD bonds (Å) | 0.006 |
| RMSD angles (°) | 0.795 |
| Ramachandran plotc | |
| Favored (%) | 98.20 |
| Outliers (%) | 0.00 |
| Clashscore (PR)c | 1.6 (100) |
| MolProbity score (PR)c | 0.98 (100) |
| Average B-factor (Å2) | |
| Protein | 20.8 |
| FAD | 15.9 |
| Water | 27.2 |
| Coordinate error (Å)d | 0.21 |
| PDB ID | 7NA0 |
a
Values for the outer resolution shell of data are given in parenthesis.
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.