TABLE 2.
X-ray data collection and refinement statistics for the PcrAB crystal structures
CC, cross-correlation; ASU, asymmetric unit; r.m.s.d., root mean square deviation; ALS, Advanced Light Source.
| PcrAB oxidized | PcrAB reduced-Phe164 gate switch | PcrAB reduced-substrate analog bound | PcrAB mutant-W461E PcrA | |
|---|---|---|---|---|
| Data collection | ALS-BL12.3.1 | ALS-BL12.3.1 | ALS-BL12.3.1 | ALS-BL12.3.1 |
| Wavelength (Å) | 1.1158 | 0.9793 | 0.9793 | 1.0062 |
| Space group | P212121 | P212121 | P212121 | P21 |
| Cell dimensions | ||||
| a, b, c (Å) | 132.82, 175.50, 193.16 | 132.88, 175.67, 193.28 | 133.93, 176.02, 193.69 | 135.59, 253.13, 135.80 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 119.77, 90.00 |
| Resolution (Å)a | 48.35–1.86 (1.89–1.86) | 48.38–2.20 (2.24–2.20) | 48.66–2.38 (2.42–2.38) | 48.32–2.40 (2.44–2.40) |
| Observationsa | 7,305,807 (365,469) | 3,407,133 (169,632) | 2,724,751 (135,221) | 1,141,127 (57,773) |
| Unique observationsa | 372,024 (18,112) | 228,466 (11,210) | 183,135 (8,943) | 306,180 (15,230) |
| Rmergea | 0.178 (1.623) | 0.205 (1.619) | 0.222 (1.607) | 0.145 (0.824) |
| Rpima | 0.059 (0.528) | 0.079 (0.620) | 0.086 (0.618) | 0.136 (0.758) |
| Mean I/σIa | 13.2 (2.1) | 13.6 (2.1) | 13.0 (2.0) | 6.8 (2.0) |
| Completeness (%)a | 99.1 (97.9) | 99.9 (99.7) | 100 (100) | 99.2 (99.8) |
| Multiplicitya | 19.6 (20.2) | 14.9 (15.1) | 14.9 (15.1) | 3.7 (3.8) |
| CC(1/2)a | 0.998 (0.759) | 0.997 (0.683) | 0.996 (0.706) | 0.985 (0.521) |
| Refinement | ||||
| Rwork/Rfree (%)b | 20.0/23.6 | 17.8/23.3 | 17.0/22.7 | 19.5/24.8 |
| mol/ASU | 6 | 6 | 6 | 12 |
| No. of residues/ASU | 3,664 | 3,661 | 3,664 | 7,344 |
| r.m.s.d. bond length (Å) | 0.010 | 0.011 | 0.010 | 0.003 |
| r.m.s.d. bond angle (°) | 1.436 | 1.466 | 1.380 | 0.657 |
| Average B-factor | 29.29 | 35.0 | 36.6 | 38.25 |
| Protein | 29.16 | 35.1 | 36.8 | 38.43 |
| Ligands | 21.90 | 29.8 | 32.0 | 36.03 |
| Solvent | 31.94 | 34.9 | 34.9 | 35.41 |
| Ramachandran (%) | ||||
| Favored | 96.06 | 95.05 | 95.02 | 93.88 |
| Allowed | 3.69 | 4.70 | 4.62 | 5.48 |
| Outliers | 0.25 | 0.25 | 0.36 | 0.64 |
| Protein Data Bank code | 4YDD | 5CH7 | 5CHC | 5E7O |
a Values in parentheses are the statistics for the highest resolution shell of data.
b Rwork = (Σ‖Fobs| − |Fcalc‖)/Σ|Fobs| where Fobs and Fcalc are the observed and calculated structure factors, respectively. Rfree is calculated the same as Rwork, but 5% of the data were excluded from the refinement.