Table 1. Data-collection and refinement statistics.
Data collection | |
X-ray wavelength (Å) | 1.0000 |
Space group | P41212 |
Unit-cell parameters (Å) | a = b = 94.36, c = 197.42 |
Resolution range (Å) | 20.0–2.30 (2.38–2.30) |
Total/unique reflections | 400106/40500 |
Completeness (%) | 100 (100) |
I/σ(I) | 36.0 (5.1) |
Rmerge† | 0.089 (0.44) |
Model refinement | |
Rwork/Rfree‡ | 0.215 / 0.277 |
No. of non-H atoms/average B factor (Å2) | |
Protein | 4423/36.0 |
Water | 489/45.9 |
Phosphate ions | 20/52.4 |
R.m.s. deviations from ideal geometry | |
Bond lengths (Å) | 0.010 |
Bond angles (°) | 1.31 |
Ramachandran plot | |
Most favourable (%) | 92.3 |
Allowed (%) | 7.1 |
Generously allowed (%) | 0.4 |
Disallowed (%) | 0.2 |
R merge = , where I(hkl) is the intensity of reflection hkl, is the sum over all reflections and is the sum over i measurements of reflection hkl.
R = , where R free is calculated for a randomly chosen 10% of reflections which were not used for structure refinement and R work is calculated for the remaining reflections.