Table 1.
Data collection | Refinement | ||
---|---|---|---|
Wavelength | 0.9 | Resolution (Å) | 19.95–2.45 (2.536–2.45) |
Total reflections | 293378 | No. reflections | 21523 (2063) |
Space group | P21212 | Rwork | 0.1811 (0.2190) |
Cell dimensions (Å) | Rfree | 0.2334 (0.2908) | |
a | 49.50 | Non-hydrogen atoms | 4322 |
b | 123.55 | Protein residues | 500 |
c | 92.54 | Water molecules | 399 |
Resolution (Å) | 40.0–2.45 (2.49–2.45) | B-factors | 28.83 |
I/σ(I) | 12.8 (3.3) | Protein | 28.957 |
R merge | 0.18 (0.7) | Water | 31.42 |
R.m.s deviations | |||
Completeness (%) | 100.0 (99.7) | Bond length (Å) | 0.003 |
Bond angle (°) | 0.55 | ||
Redundancy | 7.3 | Ramachandran plot (%) | |
Favored | 96.2 | ||
Allowed | 3.4 | ||
Outliers | 0.4 |
† R merge = ∑hkl ∑i|I i(hkl) − 〈I(hkl)〉|/∑hkl ∑i I i(hkl), where I i(hkl) is intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean value of I i(hkl) for all i measurements.