Table 1.
Crystallographic statistics.
| Data Collection | MmPHR1 | MmPHR2 |
|---|---|---|
| PDB code: | 3GBW | 3HWJ |
| Space group: | P212121 | C2221 |
| Unit-cell dimensions (Å): | a=41.7, b=57.8, c=64.6 | a=93.9, b=99.9, c=83.1 |
| Matthew’s coefficient (Å3/Da): | 2.22 | 2.57 |
| Solvent content (%): | 45 | 52 |
| Resolution (Å): | 41.70-1.32 (1.39-1.32)* | 42.80-2.25 (2.37-2.25)* |
| Number of unique reflections: | 37295 (5369) | 18914 (2732) |
| Completeness (%): | 99.7 (100.0) | 100.0 (100.0) |
| Rsym (%): | 5.2 (19.5) | 13.0 (64.3) |
| Multiplicity: | 11.6 (10.8) | 7.3 (7.3) |
| < I/σ(I) >: | 23.2 (16.4) | 8.7 (3.7) |
| Refinement | ||
| Resolution (Å): | 18.45-1.32 | 31.94-2.25 |
| Number of unique reflections: | 37210 | 18890 |
| Number of reflection for Rfree: | 1864 | 972 |
| Rcryst (%): | 16.2 | 19.8 |
| Rfree (%): | 18.9 | 25.6 |
| RMS deviations from ideal values | ||
| Bond angles (Å): | 0.009 | 0.017 |
| Bond angles (°) | 1.32 | 1.72 |
| Average B-factors (Å2) | ||
| Protein | 12.7 | 42.8 |
| Water molecules | 25.8 | 44.9 |
| Ligands | None | 60.5 |
| Ramachandran Plot32: | ||
| MolProbity33 Residues in | ||
| Favored region (%): | 97.7 | 97.1 |
| Allowed region (%): | 100.0 | 99.7 |
*
Values in parenthesis correspond to the highest-resolution shell