Table 1. Structure determination and refinement.
Data collection | |
Wavelength | 0.979 |
Space group | P 1 21 1 |
Unit cell parameters | |
a,b,c (Å) | 94.9 45.9 110.6 |
α,β,γ (°) | 90.0 93.1 90.0 |
Resolution (Å) | 47.38–2.49 (2.59–2.49) |
Total reflections | 106496 (10254) |
Unique reflections | 32942 (3558) |
Rpim | 3.6 (34.5) |
Completeness (%) | 97.4 (95.5) |
I/σI | 16.3 (2.2) |
Redundancy | 3.2 (2.9) |
Wilson B factor | 47.3 |
CC 1/2 | 0.99 (77.8) |
Refinement | |
Resolution (Å) | 47.38–2.49 (2.56–2.49) |
Rwork/Rfree (%) | 24.30 / 30.40 |
No. of atoms | 6175 |
Protein | 6105 |
Water | 70 |
Average B-factors | 72.7 |
Protein | 72.8 |
Water | 58.2 |
RMS deviations from ideality | |
Bond lengths (Å) | 0.002 |
Bond angles (°) | 0.629 |
Ramachandran statistics | |
Favoured (%) | 96.01 |
Disallowed (%) | 0 |
MolProbity overall score | 1.17 |
Values in parentheses correspond to the highest shell.