Table 1.
OCPWW X-ray data collection and refinement statistics.
| pH 6.5 | pH 5.5 | pH 4.6 | |
|---|---|---|---|
| PDB ID | 6T6K | 6T6M | 6T6O |
| Data collection | |||
| Space group | P 32 2 1 | P 32 2 1 | P 32 2 1 |
| Cell dimensions: a, b, c (Å) | 82.726, 82.726, 88.044 | 83.149, 83.149, 87.488 | 82.996, 82.996, 88.123 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution range (Å)* |
44.02–1.37 [44.02–7.38] (1.39–1.37) |
41.57–1.49 [41.57–8.16] (1.52–1.49) |
41.50–1.40 [42–7.67] (1.42–1.40) |
| Wavelength (Å) | 0.976250 | 0.976250 | 0.976250 |
| Rmerge** |
0.046 [0.038] (1.49) |
0.038 [0.032] (1.21) |
0.033 [0.031] (1.16) |
| Rmeas |
0.048 [0.041] (1.57) |
0.04 [0.034] (1.268) |
0.034 [0.033] (1.193) |
| <I/σ> | 29.1 (2.3) | 37.3 (3.3) | 41.4 (3.5) |
| CC1/2 | 0.999 (0.816) | 0.999 (0.880) | 1.00 (0.882) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) |
| Redundancy | 20.2 (20.2) | 20.2 (20.2) | 20.0 (20.2) |
| Refinement | |||
| Resolution range, (Å) | 37.54–1.37 | 41.57–1.49 | 41.53–1.40 |
| No. of reflections: total | 69781 | 54626 | 65885 |
| ‘free’ set | 3654 | 2826 | 3461 |
| Rwork, (%) | 13.5 | 12.84 | 12.84 |
| Rfree, (%) | 16.7 | 16.72 | 16.65 |
| Average B-factor (overall Å2) | 32.7 | 35.8 | 33.1 |
| No. of non-H atoms: protein/ligands/solvent | 2431/86/322 | 2438/51/343 | 2448/58/401 |
| R.m.s.d. bond lengths (Å)/angles (°) | 0.010/1.30 | 0.013/1.48 | 0.013/1.46 |
| Ramachandran favored/outliers (%) | 100/0.0 | 99.7/0.0 | 99.4/0.0 |
| Molprobity score/Clash score | 1.45/7.5 | 1.43/7.9 | 1.42/7.7 |
*Statistics for the lowest and highest resolution shells are indicated in square brackets and parentheses, respectively. The IN and OUT Trp-201 rotamers have 50% occupancy (within experimental error) each at all probed solution pH values.