Table 1.
Data collection and refinement statistics
| OsD14 MPD complex | |
|---|---|
| Protein Data Bank id | 6ELX |
| Data collection | |
| Beam line | ESRF ID23-2 |
| Wavelength (Å) | 0.9919 |
| Space group | P212121 |
| Wavelength (Å) | 0.9919 |
| Unit cell parameters (Å) | a=48.1 b=88.6 c=118.9; α, β, γ,=90° |
| Solvent content (%) | 42.0 |
| Resolution (Å) | 44.61–1.35 (1.40–1.35) |
| No. of observations | 516 416 (36044) |
| No. of unique reflections | 107 535 (8569) |
| Completeness (%) | 95.72 (77.32) |
| Multiplicity | 4.8 (4.2) |
| R merge | 0.0510 (0.4184) |
| R meas a | 0.0572 (0.4757) |
| <I/(σI)> | 16.15 (2.91) |
| CC1/2 | 0.999 (0.813) |
| Refinement | |
| Resolution range (Å) | 44.61–1.35 (1.40–1.35) |
| No. of reflections | 107 538 (8569) |
| R work b | 0.159 (0.217) |
| R free c | 0.177 (0.229) |
| No. of atoms | |
| Protein | 4388 |
| Ligands | 58 |
| Waters | 607 |
| Average B-values (Å2) | 16.58 |
| Estimated from Wilson plot | 11.96 |
| Protein | 14.76 |
| Ligands | 32.73 |
| Solvent | 27.74 |
| Rms deviations from ideal values | |
| Bond lengths (Å) | 0.006 |
| Bond angles (°) | 1.19 |
| Ramachandran analysisd | |
| Favoured (%) | 98.1 |
| Allowed (%) | 1.9 |
| Outliers (%) | 0.0 |
Values in parentheses are for the outer resolution shell.
a R meas=∑h ∑l (nh/nh–1)1/2 | Ihl–<Ih> |/∑h ∑l <Ih> (Evans, 2006; Evans and Murshudov, 2013).
b R work=∑hkl| |Fo|–|Fc| |/∑hkl |Fo| where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
c R free calculated from a randomly chosen 5% of all unique reflections.
d From ‘MolProbity’ (Chen et al., 2010).