Table 1. Statistics for data collection and model refinement.
Space group | P21 |
Unit-cell parameters (Å, °) | a = 67.8, b = 74.6, c = 84.7, β = 112.1 |
Resolution limits (Å) | 30.8–2.2 (2.3–2.2) |
〈I/σ(I)〉 | 15.4 (4.7) |
No. of reflections | 272397 (35542) |
No. of unique reflections | 37195 (5261) |
Multiplicity | 7.3 (6.8) |
Rmerge† (%) | 10.7 (55.7) |
Completeness (%) | 93.6 (91.4) |
Rcryst‡ | 0.18 (0.19) |
Rfree§ | 0.24 (0.26) |
Correlation coefficients | |
Fo − Fc | 0.946 |
Fo − Fc (free) | 0.911 |
R.m.s. deviations | |
Bond lengths (Å) | 0.020 |
Bond angles (°) | 1.812 |
Mean B factors (Å2) | |
Protein | 16.1 |
All atoms | 24.5 |
Model composition | |
Monomers | 2 |
Residues | 798 |
Water molecules | 211 |
R merge = , where I i(hkl) and 〈I(hkl)〉 are the intensity of measurement i of I and the mean intensity of the reflection with indices hkl, respectively.
R cryst = , where F obs are observed and F calc are calculated structure-factor amplitudes.
The R free set used 5% of randomly chosen reflections.