TABLE 2.
Data collection and refinement statistics for BpGH117
r.m.s., root mean square; N/A, not applicable.
| BpGH117 Se-Met | BpGH117 native | BpGH117E303Q + neoagarobiose | BpGH117H302E | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | SSRL BL9-2 | SSRL BL9-2 | CLS 08ID-1 | SSRL BL9-2 |
| Wavelength (Å) | 0.97911 | 0.95369 | 0.97949 | 1.0 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions (a, b, c) (Å) | 83.96, 92.97, 105.15 | 83.99, 93.00, 105.54 | 83.90, 93.55, 104.96 | 85.26, 96.55, 103.44 |
| Resolution (Å) | 40.0–2.40 (2.53–2.40)a | 37.96–1.70 (1.79–1.70) | 40.0–1.80 (1.90–1.80) | 48.28–1.90 (2.0–1.90) |
| Rmerge | 0.142 (0.455) | 0.072 (0.374) | 0.086 (0.255) | 0.065 (0.347) |
| I/σI | 14.7 (5.5) | 17.0 (5.1) | 14.7 (5.5) | 16.1 (3.8) |
| Completeness (%) | 100.0 (99.9) | 99.8 (100.0) | 95.0 (73.2) | 99.8 (99.4) |
| Redundancy | 14.3 (14.1) | 7.4 (7.4) | 6.7 (4.6) | 6.2 (5.8) |
| Refinement | ||||
| Resolution (Å) | 1.70 | 1.80 | 1.90 | |
| No. reflections | 86,666 | 77,119 | 88,357 | |
| Rwork/Rfree | 0.17/0.21 | 0.16/0.21 | 0.22/0.25 | |
| No. atoms | ||||
| Protein | 2,941 (A); 2,948 (B) | 2,943 (A); 2,979 (B) | 2,925 (A); 2,861 (B) | |
| Ligandb | 8 | 22 (sug_A); 22 (sug_B) | ||
| Water | 674 | 784 | 408 | |
| B-factors | ||||
| Protein | 18.2 (A); 17.4 (B) | 14.4 (A); 14.4 (B) | 32.4 (A); 29.9 (B) | |
| Ligandb | N/A | 13.3 (sug_A); 14.9 (sug_B) | N/A | |
| Water | 24.5 | 22.5 | 33.2 | |
| r.m.s. deviations | ||||
| Bond lengths (Å) | 0.0103 | 0.0145 | 0.0072 | |
| Bond angles (°) | 1.1214 | 1.3494 | 0.9180 | |
| Ramachandran | ||||
| Preferred (%) | 95.8 | 96.3 | 93.8 | |
| Generously allowed (%) | 3.7 | 3.0 | 5.3 | |
| Outliers (%) | 0.5 | 0.7 | 1.0 | |
a Values in parentheses are for the highest resolution bin.
b Refers to carbohydrates and carbohydrate derivatives associated with the A and B protein chains in the asymmetric unit.