Table 1. Data-collection and refinement statistics.
Source | PXIII beamline, Swiss Light Source |
Wavelength (Å) | 1.00 |
Space group | P41212 |
Unit-cell parameters (Å) | a = b = 134.3, c = 135.2 |
Molecules in the asymmetric unit | 3 |
Resolution range (Å) | 47.47–2.45 (2.59–2.45) |
No. of observed reflections | 421161 (47700) |
No. of unique reflections | 45262 (6031) |
Completeness (%) | 98.8 (92.1) |
Multiplicity | 9.3 (7.9) |
Wilson B factor (Å2) | 37 |
〈I/σ(I)〉 | 15.4 (2.5) |
R sym † | 0.108 (0.751) |
R work/R free ‡ | 0.1934/0.2156 |
R.m.s.d. bonds (Å) | 0.010 |
R.m.s.d. angles (°) | 1.18 |
Overall B factors (Å2) | |
Protein | |
Chain A | 41.4 |
Chain B | 46.5 |
Chain C | 49.2 |
Water molecules (185) | 43.7 |
Glycerol (2) | 57.2, 50.8 |
Ramachandran plot (%) | |
Favoured | 96.8 |
Allowed | 3.2 |
Disallowed | 0.0 |
PDB code | 4aow |
R sym = , where I i(hkl) is the intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average over all observations of reflection hkl.
R work = , where F obs and F calc are the observed structure-factor amplitudes and the calculated structure-factor amplitudes of the model, respectively. R free is the same as R work but for 5% of reflections not included in the model refinement.