TABLE 1.
Dr-BphP X-ray crystallographic data collection and refinement statistics
| Crystal | PAS-GAF | PAS-GAF(D207A) | PSM |
|---|---|---|---|
| Data collectiona | |||
| Space group | C2 | C2 | P6422 |
| Cell dimensions (Å) | 89.5, 51.6, 80.6 | 87.5, 51.3, 80.4 | 149.0, 149.0, 148.9 |
| 90° × 116.3° × 90° | 90°, 115.8°, 90° | 90°, 90°, 120° | |
| Resolution (Å) | 50–1.16 (1.18–1.16) | 36.5–1.75 (1.78–1.75) | 50–2.75 (2.80–2.75) |
| Rsymb | 0.061 (0.631) | 0.057 (0.535) | 0.101 (0.978) |
| I/σ(I) | 22.8 (2.02) | 22.5 (2.68) | 21.9 (2.48) |
| Completeness (%) | 98.3 (95.7) | 99.3 (99.7) | 99.8 (100) |
| Redundancy | 4.2 (3.6) | 5.9 (5.5) | 11.6 (11.8) |
| Refinement | |||
| Resolution (Å) | 36.1–1.16 | 36.2–1.74 | 46.3–2.75 |
| No. of reflections | 111,918 | 32,501 | 25,901 |
| Rwork/Rfreec | 0.131/0.157 | 0.161/0.195 | 0.202/0.224 |
| Atoms | 3873 | 2945 | 3881 |
| Protein | 3395 | 2620 | 3786 |
| Ligandd | 57 | 51 | 43 |
| Water | 388 | 270 | 52 |
| Average B-factors | 25.2 | 33.4 | 92.6 |
| Protein | 23.8 | 32.5 | 93.2 |
| Ligand | 21.1 | 28.8 | 67.1 |
| Water | 37.5 | 43.0 | 69.5 |
| r.m.s.d. | |||
| Bond lengths (Å) | 0.011 | 0.017 | 0.008 |
| Bond angles (°) | 1.4 | 1.7 | 0.91 |
| Steric clashes | |||
| Clash score | 2.8 | 2.6 | 3.0 |
| Ramachandran (%) | |||
| Favored | 99.8 | 99.4 | 98.2 |
| Outliers | 0 | 0 | 0 |
| PDB codes | 4Q0H | 4Q0I | 4Q0J |
a Outer shell values are in parentheses.
b Rsym = ΣhΣI|Ii(h) − 〈I(h)〉|/ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and 〈I(h)〉 is the mean intensity of the reflection.
c Test set sizes for Rfree calculations were 1.8, 5.07, and 5.0% for PAS-GAF, D207A, and PSM datasets, respectively, and were selected randomly. Each Rfactor = Σh‖Fobs| − |Fcalc‖/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes, respectively.
d For PAS-GAF, these included atoms from 1 BV, 3 isopropyl alcohol, and 1 chloride molecule; for the D207A mutant, 1 BV molecule, and 2 isopropyl alcohol molecules; and for the PSM, one BV molecule.