Table 1.
Data collection | |
Space group | P6 2 |
Wavelength (å) | 1.5418 |
Unit cell dimensions | |
a (å) | 45.73 |
b (å) | 45.73 |
c (å) | 68.97 |
α, β, γ (°) | 90, 90, 120 |
Molecules per ASUa | 1 |
Resolution (å)b | 30–2.3 (2.37–2.30) |
Completeness (%)b | 99.89 (99.98) |
Redundancyb | 9.95 (8.14) |
No. of total reflectionsb | 36,506 (3,785) |
No. of unique reflectionsb | 3,669 (465) |
I/σ b | 25.3 (2.5) |
R sym b , c | 5.2 (35.3) |
Refinement statistics | |
Resolution (å) | 2.30 |
No. of reflections | 3,669 |
R work/R free (%)d , e | 20.20/23.57 |
No. of atoms | |
Protein | 652 |
Water | 34 |
B‐factors (å2) | |
Protein | 49.11 |
Water | 40.77 |
R.m.s. deviations | |
Bond length (å) | 0.010 |
Bond angle (°) | 1.253 |
Ramachandran analysis | |
Favored (%) | 96.20 |
Allowed (%) | 3.80 |
Outliers (%) | 0 |
ASU, asymmetric unit.
Values in parentheses are for the highest resolution shell.
R sym = ∑|I − <I>|/∑<I>, where I is the observed intensity, and <I> is the average intensity of multiple observations of symmetry related reflections.
R = ∑hkl||F obs| − |F calc||/∑hkl|F obs|.
R free is calculated from 5% of the reflections excluded from refinement.