Table 1.
Data collection and refinement statistics Crystals
| Crystals | BPH-1158 (5HN7) |
BPH-1182 (5HN8) |
BPH-1186 (5HN9) |
BPH-1251 (5HNA) |
|---|---|---|---|---|
| Data collection | ||||
| Space Group | P21 | P21 | P212121 | P212121 |
| Unit Cell Dimension a, b, c (Å) |
107.78, 108.38, 140.04 |
84.07, 117.22, 92.79 |
106.92, 108,29, 139,87 |
107.45, 108.62, 140.67 |
| X-ray source | APS 21-ID-F | APS 21-ID-F | APS 21-ID-F | APS 21-ID-F |
| Wavelength (Å) | 0.9787 | 0.9787 | 0.9787 | 0.9787 |
| Resolution (Å) | 50-2.15 (2.19-2.15) | 50-2.70 (2.75-2.70) | 50-2.10 (2.14-2.10) | 50-2.70 (2.75-2.70) |
| # of reflections observed |
865,103 | 231,318 | 689,414 | 442,309 |
| Unique | 170,179 (8,233) | 43,920 | 91,912 (4,507) | 46,114 (2,257) |
| Completeness (%) | 97.3 (94.3) | 99.5 (97.5) | 99.8 (99.5) | 100.0 (99.9) |
| R-merge | 0.126 (0.600) | 0.126 (0.561) | 0.094 (0.581) | 0.193 (0.777) |
| I/σI | 17.5 (2.2) | 18.3 (2.4) | 26.4 (2.7) | 11.16 (1.4) |
| Multiplicity | 5.1 (3.9) | 5.3 (3.9) | 7.5 (5.4) | 9.6 (5.1) |
| Refinement Statistics | ||||
| Resolution Range (Å) | 40-2.15 | 30-2.7 | 50-2.10 | 40-2.70 |
| R-work (%)/R-free (%) | 19.8/24.9 | 25.9/29.6 | 17.7/24.9 | 19.2/26.7 |
| RMSD (Å) | ||||
| Bond lengths | 0.006 | 0.013 | 0.01 | 0.009 |
| Bond angles | 0.953 | 1.407 | 0.882 | 1.262 |
| No. of atoms | ||||
| Protein | 22,371 | 10.497 | 11,136 | 11,304 |
| Ligand | 140 | 108 | 124 | 136 |
| B average (Å2) | ||||
| Protein | 25.18 | 46.81 | 29.58 | 40.11 |
| Ligand | 49.86 | 53.68 | 52.13 | 59.57 |
*
Values in parentheses are for the highest resolution shells.