Table 1:
Data collection and refinement statistics
| BlsA – ground state | BlsA – photoactivated | |
|---|---|---|
|
| ||
| Data Collection: | ||
|
| ||
| PDB ID | 6W6Z | 6W72 |
| Beamline | AMX 17-ID-1 | AMX 17-ID-1 |
| Detector | Eiger 9M | Eiger 9M |
| Wavelength (Å) | 0.9792 | 0.91979 |
| Resolution range (Å) | 47.2 – 1.71 | 29.63 – 1.76 |
| Space group | C2 | P21 |
| Unit cell dimensions | ||
| a,b,c (Å) | 92.87, 37.44, 49.27 | 48.40, 39.29, 92.82 |
| β (°) | 106.57 | 103.80 |
| No. of measured reflections | 91,579 | 134,010 |
| No. of unique reflections | 17,106 | 32,248 |
| Mean I/sigma(I) | 31.6 (1.07) | 10.8 (1.5) |
| Completeness (%) | 96.5 (61.7) | 94.6 (57.3) |
| Redundancy | 5.2 (2.1) | 4.2 (3.2) |
| Rmerge (%) | 0.09 (0.70) | 0.07 (0.64) |
| CC1/2 | 0.997 (0.509) | 0.998 (0.854) |
|
| ||
| Data Refinement | ||
|
| ||
| Total no. of reflections | 16,259 | 30,701 |
| Test set | 846 | 1,542 |
| Rwork/Rfree (%) | 0.185 / 0.222 | 0.192 / 0.237 |
| No. of protein atoms | 1,221 | 2,348 |
| No. of ligand atoms | 31 | 62 |
| No. of water atoms | 95 | 266 |
| R.M.S.D. | ||
| bonds (Å) | 0.01 | 0.01 |
| angles (deg) | 1.7 | 1.7 |
| Mean B factor (Å2) | 24.6 | 23.3 |
| Ramachandran plot (%) | ||
| Favored | 96.1 | 97.8 |
| Outliers | 0 | 0 |
| MolProbity Clashscore (%) | 6.17 (91) | 4.44 (97) |