TABLE 2.
X-ray data collection, processing, and SpCBM70 model refinement statistics
The coordinates of SpCBM70 are available under the PDB accession code 4D0Q.
| Bromide peak | Native | |
|---|---|---|
| Data collection statistics | ||
| Wavelength | 0.91951 | 0.95371 |
| Beamline | CLS 08B1-1 | CLS 08B1-1 |
| Space group | P21 | P21 |
| Resolution | 34.0-1.30 (1.37-1.30)a | 35.3-1.20 (1.26-1.20) |
| Cell dimension | 34.4, 61.1, 35.3 | 34.4, 60.8, 35.5 |
| α, β, γ (Å) | 90.0, 94.0, 90.0 | 90.0, 95.5, 90.0 |
| Rmerge | 0.059 (0.435) | 0.041 (0.393) |
| Completeness (%) | 98.8 (97.6) | 99.4 (96.2) |
| 〈I/σI〉 | 22.2 (4.6) | 26.7 (4.5) |
| Redundancy | 7.6 (7.6) | 7.3 (6.4) |
| Total reflections | 335,981 | 370,567 |
| Unique reflections | 35,392 | 45,171 |
| Refinement statistics | ||
| Rwork/Rfree (%) | 12.7/15.9 | |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.016 | |
| Bond angles (degrees) | 1.630 | |
| Average B-factors (Å2) | ||
| Protein molecule | 13.7 | |
| Solvent molecules | 34.3 | |
| No. of atoms | ||
| Protein atoms | 2668 | |
| Solvent atoms | 307 | |
| Ramachandran statistics | ||
| Most favored (%) | 97.3 (145) | |
| Additional allowed (%) | 2.7 (4) | |
| Disallowed (%) | 0 (0) | |
a Values in parentheses represent data for the highest resolution shell.