Table 2. X-ray crystallographic statistics for MetR-DBD-LH.
Values in parentheses are for the outer shell.
| Data collection and processing | |
| Diffraction source | PX7.2, SRS, Daresbury Laboratory |
| Wavelength (Å) | 1.488 |
| Temperature (K) | 300 |
| Detector | MAR Research image plate |
| Crystal-to-detector distance (mm) | 175 |
| Rotation range per image (°) | 2 |
| Total rotation range (°) | 180 |
| Exposure time per image (s) | 120 |
| Space group | C2 |
| a, b, c (Å) | 27.76, 55.12, 49.99 |
| α, β, γ (°) | 90, 98.82, 90 |
| Resolution range (Å) | 8.92–2.16 (2.24–2.16) |
| Total No. of reflections | 31780 (1749) |
| No. of unique reflections | 3976 (379) |
| Completeness (%) | 98 (99) |
| Multiplicity | 8 (4.6) |
| 〈I/σ(I)〉 | 21.28 (11.03) |
| R r.i.m. | 0.125 (0.204) |
| CC1/2 † | 0.996 (0.955) |
| Overall B factor from Wilson plot (Å2) | 15.8 |
| Matthews coefficient (Å3 Da−1) | 1.83 |
| Solvent content (%) | 33 |
| Molecules per asymmetric unit | 1 |
| Refinement | |
| No. of reflections, working set | 3973 (378) |
| No. of reflections, test set | 398 (38) |
| Final R cryst ‡ | 0.191 (0.186) |
| Final R free § | 0.235 (0.202) |
| No. of non-H atoms | |
| Protein | 710 |
| Ion | 1 |
| Ligand | 4 |
| Water | 38 |
| Total | 753 |
| R.m.s. deviations | |
| Bonds (Å) | 0.002 |
| Angles (°) | 0.53 |
| Average B factors (Å2) | |
| Protein | 23.3 |
| Ligand | 35.4 |
| Water | 25.9 |
| Ramachandran plot | |
| Favoured regions (%) | 98 |
| Additionally allowed (%) | 2 |
| Outliers | 0 |
| MolProbity statistics | |
| Overall score | 1.83 |
| Clashscore | 6.15 |
| Rotamer outliers (%) | 3.8 |
| PDB entry | 5fo5 |
†
CC1/2 is Pearson’s correlation coefficient between random half data sets.
‡
R
cryst = 
.
§
R free is calculated for 10% of the total reflections that were randomly chosen and excluded from all refinement cycles.