Table 1.
Data collection, refinement and model statistics.
| Wavelength (Å) | 1.5418 |
| Resolution range (Å) | 31.67–1.80 (1.86–1.80) |
| Space group | P21212 |
| Unit cell (Å, °) | a = 99.0, b = 105.0 c = 74.4, α, β, γ = 90 |
| Total reflections | 779400 (26976) |
| Unique reflections | 70996 (6553) |
| Multiplicity | 10.8 (4.1) |
| Completeness (%) | 97.6 (82.7) |
| Mean I/σ(I) | 24.6 (3.2) |
| Wilson B-factor (Å2) | 15.5 |
| R-mergea (%) | 6.2 (41.1) |
| R-workb (%) | 18.2 (31.1) |
| R-freeb (%) | 23.1 (35.8) |
| Number of atoms | 6365 |
| Macromolecules | 5379 |
| Ligands | 2 |
| Water | 984 |
| Protein residues | 672 |
| RMS bonds (Å) | 0.007 |
| RMS angles (°) | 1.04 |
| Ramachandran favored (%) | 99 |
| Ramachandran outliers (%) | 0 |
| Average B-factor (Å2) | 22.8 |
| Macromolecules (Å2) | 21.0 |
| Metal ions (Å2) | 13.1 |
| Solvent (Å2) | 32.6 |
| PDB code | 4OFQ |
Values in parentheses indicate statistics for the highest resolution shell.
a
Rmerge = Σhkl Σi |Ii(hkl) − <I(hkl)>|/Σhkl Σi Ii (hkl), where Ii(hkl) is the intensity of the ith observation of reflection hkl and <I(hkl)> is the average over of all observations of reflection hkl.
b
Rwork = Σ||Fobs| − |Fcalc||/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree is equivalent to Rwork but is calculated using a 5% randomly selected set of reflections which is excluded from refinement.