TABLE 1.
Data collection and refinement statistics
| hCBR1·NADP | hCBR1·NADP·OH-PP·GSH | hCBR1·NADP·OH-PP·HMGSH | |
|---|---|---|---|
| Protein Data Bank code | 3BHI | 3BHJ | 3BHM |
| Data collection | |||
| Space group | P43 21 2 | P21 21 21 | P21 21 21 |
| Cell dimensions | |||
| a, b, c (Å) | 55.66, 55.66, 169.88 | 54.64, 55.47, 95.74 | 55.16, 55.94, 95.27 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 2.27-50.00 (2.27-2.35) | 1.77-27.00 (1.77-1.83) | 1.66-50.00 (1.66-1.72) |
| Rsym | 17.8 (40.2) | 2.9 (4.2) | 4.9 (32.1) |
| Completeness (%) | 99.7 (100.0) | 93.3 (91.7) | 97.1 (81.8) |
| Redundancy | 5.3 | 2.3 | 5.7 |
| I/σ | 9.29 (2.62) | 25.95 (16.13) | 27.19 (2.21) |
| Refinement | |||
| Resolution (Å) | 2.27-50.00 (2.27-2.33) | 1.77-27.00 (1.77-1.82) | 1.8-48.22 (1.80-1.85) |
| No. reflections | 13056/12416 | 27133/25749 | 27565/26182 |
| Rwork/Rfree | 20.2/28.2 | 17.3/22.3 | 19.7/26.9 |
| No. atoms | |||
| Protein | 2102 | 2103 | 2035 |
| Ligand | 48 | 142 | 112 |
| Water | 165 | 266 | 200 |
| Ion | 1 | 30 | 20 |
| B-factors | |||
| Protein | 17.8 | 13.8 | 16.8 |
| Ligand | 11.7 | 18.2 | 19.7 |
| Water | 21.1 | 27.1 | 28.9 |
| Ion | 21.5 | 35.8 | |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.025 | 0.011 | 0.012 |
| Bond angles (°) | 2.076 | 1.334 | 1.346 |
| Ramachandran analysis | |||
| Residues in most favored regions (%) | 92.8 | 93.2 | 92.8 |
| Residues in additional allowed regions (%) | 6.8 | 6.4 | 7.2 |
| Residues in generously allowed regions (%) | 0.4 | 0.4 | 0 |
| Residues in disallowed regions (%) | 0 | 0 | 0 |