Table 1. Data-collection statistics.
Diffraction data | |
Space group | P3221 |
Unit-cell parameters (Å) | a = b = 98.96, c = 199.26 |
Resolution (Å) | 50–2.35 (2.41–2.35) |
Mean I/σ(I) | 13.8 (2.6) |
R merge † | 0.069 (0.563) |
R mean | 0.079 (0.635) |
CC1/2 | 99.8 (81.9) |
Completeness (%) | 99.8 (99.9) |
Multiplicity | 4.6 (4.7) |
No. of unique reflections | 47821 (3479) |
Wilson B factor (Å2) | 40.4 |
Refinement | |
No. of protein atoms | 5859 |
No. of waters | 274 |
No. of other atoms | 50 |
R work ‡ | 0.173 (0.261) |
R free § | 0.206 (0.325) |
R.m.s.d., bonds (Å) | 0.012 |
R.m.s.d., angles (°) | 1.35 |
Ramachandran, favoured | 745 [97.9%] |
Ramachandran, outliers | None |
Average B factor (Å2) | |
Overall | 55.8 |
Protein | 56.3 |
Solvent | 43.5 |
MolProbity clashscore¶ | 1.31 [100th percentile] |
MolProbity score¶ | 0.88 [100th percentile] |
PDB entry | 4ix8 |
R merge = .
R work = .
The free R factor was calculated with an equivalent equation to R work using 5% of the reflections that were omitted from the refinement.
Chen et al. (2010 ▶).