Table 3. Refinement statistics.
Refinement | |
Resolution range (Å) | 25.0–2.7 |
No. of reflections used for refinement | 19520 |
No. of reflections used for Rfree | 894 |
R factor† | 0.234 (0.358) |
Rfree‡ | 0.273 (0.363) |
R.m.s. bonds (Å) | 0.007 |
R.m.s. angles (°) | 1.2 |
No. of non-H atoms | 4777 plus 4 Ni2+ ions |
Average B factor (Å2) | 73.2 |
R.m.s.d. B factor for bonded main-chain atoms (Å2) | 6.3 |
R.m.s.d. B factor for bonded side-chain atoms (Å2) | 9.3 |
R.m.s.d. B factor for angle main-chain atoms (Å2) | 10.2 |
R.m.s.d. B factor for angle side-chain atoms (Å2) | 13.9 |
Cruickshank DPI (Å) | 0.40 |
Ramachandran plot (PROCHECK) | |
Residues in most favored region | 467 (87.8%) |
Residues in additional allowed regions | 59 (11.1%) |
Disallowed regions | 3 (0.6%) |
R = .
R free was calculated using a 5% randomly selected subset of the total number of reflections.