TABLE 1.
X-ray data collection and refinement statistics
Statistics for the highest resolution shell are shown in parentheses. r.m.s., root mean square.
Wavelength (Å) | 0.9795 |
Resolution range (Å) | 29–2.495 (2.584–2.495) |
Space group | C 2 2 21 |
Unit cell (Å) | 64.576, 207.422, 85.491 |
Unit cell (°) | 90, 90, 90 |
Unique reflections | 20,043 (1,957) |
Completeness (%) | 98.03 (97.12) |
Mean I/σ(I) | 10.18 (2.30) |
Wilson B-factor | 55.01 |
Rwork | 0.2080 (0.3037) |
Rfree | 0.2606 (0.3421) |
Number of non-hydrogen atoms | 3,303 |
Macromolecules | 3,254 |
Water | 49 |
Protein residues | 426 |
r.m.s. (bonds) | 0.003 |
r.m.s. (angles) | 0.87 |
Ramachandran favored (%) | 94.0 |
Ramachandran allowed (%) | 4.6 |
Ramachandran outliers (%) | 1.4 |
Average B-factor | 69.70 |
Macromolecules | 69.90 |
Solvent | 58.50 |