Table 1.
Diffraction data collection, processing, and refinement statistics for crystal structures of investigated ArthβDG complexes.
|
ArthβDG_E441Q PDB ID: 6SE8 |
ArthβDG_LACs PDB ID: 6SE9 |
ArthβDG_LACd PDB ID: 6SEA |
ArthβDG_IPTG PDB ID: 6SEB |
ArthβDG_ONPG PDB ID: 6SEC |
ArthβDG_GAL PDB ID: 6SED |
|
|---|---|---|---|---|---|---|
| Diffraction source | P13 PETRA, Hamburg, Germany | BL 14.1 BESSY, Berlin, Germany | BL 14.1 BESSY, Berlin, Germany | BL 14.2 BESSY, Berlin, Germany | BL 14.2 BESSY, Berlin, Germany | BL 14.2 BESSY, Berlin, Germany |
| Wavelength (Å) | 0.976250 | 0.918400 | 0.918400 | 0.918400 | 0.918400 | 0.918400 |
| Temperature (K) | 100 K | 100 K | 100 K | 100 K | 100 K | 100 K |
| Detector | PILATUS 6M | PILATUS 3S 2M | PILATUS 3S 2M | PILATUS 3S 2M | PILATUS 3S 2M | PILATUS 3S 2M |
| Rotation range per image (°) | 0.05 | 0.1 | 0.1 | 0.2 | 0.2 | 0.2 |
| Total rotation range (°) | 160 | 180 | 180 | 180 | 180 | 180 |
| Exposure time per image (s) | 0.1 | 0.2 | 0.2 | 0.3 | 0.3 | 0.3 |
| Space group | P3121 | P3121 | P3121 | P3121 | P3121 | P3121 |
| a, b, c (Å) | 136.8, 136.8, 127.0 | 138.9, 138.9, 127.9 | 138.6, 138.6, 127.4 | 137.1, 137.1, 126.9 | 137.4, 137.4, 126.8 | 136.8, 136.8, 126.8 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Mosaicity (°) | 0.133 | 0.084 | 0.72 | 0.115 | 0.247 | 0.130 |
| Resolution range (Å) | 50.0–1.8 (1.9–1.8) | 47.0–2.0 (2.1–2.0) | 46.9–1.9 (2.0–1.9) | 46.6–2.2 (2.3–2.2) | 46.6–2.6 ( 2.7–2.6) | 50.0–2.1 (2.2–2.1) |
| No. of unique reflections | 118,383 | 95,079 | 109,583 | 75,085 | 43,328 | 80,260 |
| Completeness (%) | 98.8 (92.5) | 99.4 (97.0) | 99.9 (99.5) | 99.9 (99.7) | 99.4 (98.1) | 99.8 (99.3) |
| Redundancy | 7.75 (6.33) | 10.09 (10.23) | 9.68 (9.85) | 5.60 (5.58) | 6.63 (6.32) | 10.08 (9.66) |
| I/σ (I) | 13.94 (2.12) | 15.23 (1.17) | 13.86 (1.12) | 11.86 (1.01) | 11.75 (1.03) | 16.07 (1.72) |
| Rmeas (%) | 8.6 (64.5) | 10.8 (193.7) | 9.8 (177.8) | 14.2 (170.6) | 16.8 (165.0) | 13.6 (140.6) |
| Overall B factor: Wilson plot/refinement (Å2) |
37.8/30.3 | 47.3/38.8 | 43.7/36.1 | 47.2/41.7 | 60.2/58.3 | 43.1/37.7 |
| No. of reflections: working/test set |
118,348/2101 | 100,463/2091 | 116,171/2088 | 63,550/2101 | 67,872/2112 | 66,731/2101 |
| R/Rfree | 0.135/0.165 | 0.203/0.238 | 0.182/0.205 | 0.159/0.205 | 0.174/0.240 | 0.166/0.204 |
| No. of non-H atoms: Protein/Ligand/Water |
7794/140/826 | 7619/133/400 | 7652/97/671 | 7649/64/617 | 7624/30/135 | 7672/65/605 |
| R.m.s. deviations: Bonds (Å)/Angles (°) |
0.008/0.964 | 0.003/0.602 | 0.010/1.004 | 0.007/0.873 | 0.008/1.008 | 0.002/0.563 |
| Ramachandran plot: Most favored/allowed (%) |
97.4/2.6 | 96.8/3.2 | 97.6/2.4 | 97.1/2.9 | 94.9/5.1 | 97.2/2.8 |