TABLE 2.
Data collection and refinement statistics for Csd4
| Apo-Csd4 | Zn-Csd4 | TriZn-Csd4 | Q46H-Csd4 | Csd4 initial | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | |||||
| a, b, c (Å) | 53.28, 66.78, 145.53 | 53.02, 66.77, 144.56 | 53.23, 66.83, 145.05 | 53.60 66.65 145.40 | 53.11 66.92 146.02 |
| Resolution (Å) | 42.99-1.40 (1.45-1.40) | 42.76-1.85 (1.92-1.85) | 49.15-1.75 (1.81-1.75) | 49.13-1.75 (1.81-1.75) | 50.00-2.10 (2.14-2.10) |
| Rmerge | 0.070 (0.644) | 0.062 (0.434) | 0.058 (0.539) | 0.078 (0.463) | 0.148 (0.469) |
| I/σI | 17.5 (3.6) | 21.4 (4.6) | 21.2 (2.8) | 15.4 (3.0) | 21.2 (2.9) |
| Completeness (%) | 100.0 (99.9) | 99.8 (99.3) | 99.6 (96.3) | 99.8 (97.9) | 99.9 (98.3) |
| Redundancy | 7.1 | 7.1 | 7.0 | 7.0 | 27.4 |
| Refinement | |||||
| No. unique reflections | 102,944 | 44,613 | 52,911 | 53,300 | 31,191 |
| Rwork/Rfree | 0.14/0.16 | 0.17/0.20 | 0.18/0.21 | 0.18/0.21 | 0.17/0.22 |
| No. atoms | |||||
| Protein | 7002 | 6803 | 6803 | 6823 | 3428 |
| Substrate/product | 25 | 25 | 55 | 25 | 13 |
| Water | 466 | 401 | 327 | 451 | 384 |
| Average B-factors (Å2) | |||||
| Protein | 23.1 | 28.6 | 30.0 | 25.0 | 17.6 |
| Substrate/product | 19.9 | 21.1 | 44.9 | 35.1 | 14.5 |
| Water | 35.1 | 35.2 | 37.2 | 34.5 | 26.0 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.013 | 0.007 | 0.011 | 0.012 | 0.010 |
| Bond angles (°) | 1.49 | 1.09 | 1.33 | 1.36 | 1.41 |
| PDB accession code | 4WCK | 4WCL | 4WCN | 4WCM | |