Table 1. X-ray data collection and refinement statistics.
Data Collection | |
Wavelength (Å) | 1.000 |
Space group | P41212 |
Cell dimensions (Å) | a = b = 61.69, c = 86.87 |
Cell Angles (°) | α = β = γ = 90 |
Resolution range (Å) | 38.98 – 2.90 (3.00 – 2.90) |
Total reflections | 54090 |
Unique reflections | 4048 (395) |
Completeness (%) | 99.88 (100.0) |
Multiplicity | 13.35 (13.92) |
Rmerge | 0.05 (0.21) |
I/σ (I) | 28.40 (11.40) |
Refinement | |
Resolution range (Å) | 38.98 – 2.90 |
Number of reflections in working set | 3642 |
Number of reflections in test set | 406 |
Rwork | 0.226 |
Rfree | 0.270 |
R.M.S.D. | |
Bond lengths (Å) | 0.003 |
Bond angles (°) | 0.704 |
No. protein atoms | |
Chain A | 751 |
Chain B | 582 |
No. ligand atoms | 5 |
Average B factor (Å2) | 57.40 |
Ramachandran favored (%) | 98 |
Ramachandran outliers (%) | 1.2 |
Values for the highest resolution shell are given in parentheses.