TABLE 1.
Crystallization data and refinement statistics for the H. irregulare Cel7A structures
| Apo | SX5 soak | |
|---|---|---|
| Protein Data Bank code | 2YG1 | 2XSP |
| Beamline | I911-2 | I911-5 |
| Space group | P21 | C2 |
| Cell dimensions (Å) | 60.5, 84.1, 75.9 | 134.8, 49.5, 73.5 |
| Molecules/asymmetric unit | 2 | 1 |
| Wavelength (Å) | 1.04 | 0.91 |
| Resolution (Å) | 29.4 (1.9) | 29.5 (1.7) |
| Unique reflections | 54,342 | 45,525 |
| Multiplicity | 4.1 | 6.5 |
| Completeness (%) | 98.6 (96.5) | 98.2 (96.1) |
| I/σI | 30.1 (5.5) | 33.1 (5.7) |
| Rmerge | 0.026 (0.232) | 0.043 (0.331) |
| Rwork | 20.0 | 15.0 |
| Rfree | 25.3 | 17.7 |
| Bond angle root mean square deviation (°) | 1.0995 | 1.418 |
| Bond length root mean square deviation (Å) | 0.0074 | 0.0124 |
| Ramachandran outliers | 1.7% | 0.5% |