Table 1.
Data collection, solution, and refinement statistics
| Deinococcus radiodurans | Pseudomonas aeruginosa | |||
| PDB ID | WrbA 1YDG | WrbA w/FMN 1YRH | WrbA 1ZWK | WrbA w/FMN 1ZWL |
| Data collection statistics | ||||
| Collection site, Beamline | APS, ID-31/SGX-CAT | APS, ID-31/SGX-CAT | NSLS, X4A | NSLS, X29 |
| Detector type and model | CCD, MAR 165 | CCD, MAR 165 | ADSC Quantum 4 | ADSC Quantum 315 |
| Temperature (K) | 100° | 100° | 100° | 100° |
| No. of images | 90 | 70 | 180 | 100 |
| Oscillation angle (°) | 1 | 1 | 1 | 1 |
| Wavelength (Å) | 0.9793 | 0.9793 | 0.979 | 0.9791 |
| No. of unique reflections | 116,736 | 32,107 | 13,469 | 5616 |
| Redundancy | 3.6 | 3.8 | 6.8 | 6.2 |
| I/sigl | 13 | 5.6 | 23.4 | 14.8 |
| Resolution range (Å) | 20–2.0 (2.07–2.0) | 20–3.1 (3.21–3.1) | 20–2.6 (2.69–2.6) | 20–2.8 (2.9–2.8) |
| Completeness (%) | 97 (99.8) | 97.2 (97.0) | 99.9 (100) | 99.2 (93.3) |
| Rmerge (%) | 0.086 (0.290) | 0.170 (0.324) | 0.073 (0.35) | 0.11 (0.277) |
| Space group | P3221 | P3221 | P222 | P4222 |
| No. of molecules/asymmetric unit | 8 | 8 | 2 | 1 |
| Solvent content (%) | 52.6 | 52.9 | 58.9 | 55.86 |
| Structure refinement | ||||
| Resolution range (Å) | 20–2.0 (2.05–2.0) | 20–3.11 (3.19–3.11) | 20–2.6 (2.7–2.6) | 20–2.8 (2.87–2.8) |
| R | 0.189 (0.232) | 0.200 (0.230) | 0.229 (0.267) | 0.199 (0.233) |
| Rfree | 0.236 (0.256) | 0.233 (0.305) | 0.273 (0.385) | 0.236 (0.305) |
| % completeness for range | 96.9 | 97.0 (95.96) | 99.75 (97.16) | 98.78 (91.87) |
| No. of reflections in test set for Rfree | 5845 (436) | 1632 (124) | 732 (50) | 253 (15) |
| No. of reflections used in refinement | 116,506 (8192) | 32,055 (2135) | 13,467 (952) | 5602 |
| Overall average B factor (Å 2) | 22.25 | 32.47 | 57.1 | 57.5 |
| RMS deviations bond lengths (Å) | 0.01 | 0.012 | 0.011 | 0.01 |
| RMS deviations bond angles (°) | 1.182 | 1.159 | 1.271 | 1.334 |
| No. of protein atoms | 12,056 | 11,977 | 2443 | 1278 |
| No. of solvent atoms | 1293 | 161 | 51 | 35 |
| No. of other atoms | 50 | 248 | 10 | 31 |
| Refinement software | Refmac 5.2.0005 | Refmac 5.2.0005 | Refmac 5.2.0005 | Refmac 5.2.0005 |
| Ramachandran plot analysis | ||||
| Most favored regions (%) | 95.8 | 90.5 | 90.2 | 92.8 |
| Additionally allowed regions (%) | 4.2 | 9.2 | 8.7 | 6.5 |
| Generously allowed regions (%) | 0 | 0.3 | 1.1 | 0.7 |
| Disallowed regions (%) | 0 | 0 | 0 | 0 |
Data for the highest resolution shell is given in parentheses.