Table I.
Summary of the Data Collection and Refinement Statistics
| Data collection and refinement statistics | |||||
|---|---|---|---|---|---|
| Wavelength (Å) | 0.979 | ||||
| Mathew's coefficient (Å3 Da−1) | 2.57 | ||||
| Space group | P21221 | ||||
| Unit-cell parameters | |||||
| a (Å) | 65.41 | ||||
| b (Å) | 71.57 | ||||
| c (Å) | 207.59 | ||||
| Resolution rangea (Å) | 39.6–2.3 (2.31–2.30) | ||||
| Total no. of reflections | 319,135 (51,348) | ||||
| Unique reflections | 44,080 (6956) | ||||
| Rmeasb (%) | 16.1 (186.5) | ||||
| Average I/σ(I) | 10.82 (1.16) | ||||
| CC1/2 c (%) | 99.7 (35.0) | ||||
| No. of pairs of reflections | 44,047 (6924) | ||||
| Completeness (%) | 99.8 (99.4) | ||||
| Multiplicity | 7.24 (7.38) | ||||
| Refinement statistics | |||||
| Rworkd (%) | 24.7 | ||||
| Rfreed (%) | 25.7 | ||||
| Number of atoms | |||||
| Total | 6791 | ||||
| Protein | 6626 | ||||
| Water | 165 | ||||
| Mean B-factor (Å2) | Mol1 | Mol2 | |||
| Overall | 56.2 | ||||
| Solvent | 54.0 | ||||
| POM2 Fab | 55.8 | 56.3 | |||
| OR2 | 73.8 | 63.5 | |||
| RMSD bonds (Å) | 0.03 | ||||
| RMSD angles (°) | 1.9 | ||||
| Ramachandran plot | |||||
| Favoured (%) | 97.23 | ||||
| Allowed (%) | 1.85 | ||||
| Outliers (%) | 0.92 | ||||
| PDB ID | 4J8R | ||||
a
Values in the parentheses are for the highest resolution shell.
b
Rmeas = ∑hkl (√n/(n − 1))
|Ihkl,j − <Ihkl>|/∑hkl ∑j Ihkl,j is the redundancy independent indicator of data quality.
c
CC1/2 = percentage of correlation between intensities from random half-datasets.
d
Rwork and Rfree = ∑hkl| |Fobs| − |Fcalc| |/∑hkl|Fobs| for reflections in the working and test (5% of the data) sets.