Table 1.
Data Collection and Refinement Statistics
| AKR5C3 apoform | AKR5C3 /NADPH binary complex | AKR5C3-D53A/NADPH | |
|---|---|---|---|
| PDBID | 3WBX | 3WBW | 3WBY |
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a (Å) | 55.879 | 55.989 | 55.638 |
| b (Å) | 75.780 | 75.778 | 76.587 |
| c (Å) | 125.585 | 125.604 | 125.624 |
| Protein molecules/ASU | 2 | 2 | 2 |
| Wavelength (Å) | 1.54178 | 0.97916 | 1.079 |
| Resolution (Å) a | 2.3 (2.38–2.3) | 1.85 (1.92–-1.85) | 3.2 (3.26–-3.2) |
| Rsym (%) a | 11.9 (67.3) | 5.2 (38.4) | 16.6 (63.9) |
| I/σ(I) | 23.1 (3.4) | 31.2 (4.3) | 13.5 (3.2) |
| Completeness (%)a | 99.4 (98.9) | 99.6 (94.6) | 100 (100) |
| Redundancya | 13.8 (13.1) | 7.2 (7.3) | 7.0 (7.0) |
| Resolution (Å) | 2.3 | 1.85 | 3.2 |
| No. reflections | 20,012 | 44,086 | 8821 |
| Rwork (Rfree) (%) | 22.4 (30.0) | 21.6 (25.7) | 22.1 (29.1) |
| No. atoms | |||
| Protein | 4366 | 4364 | 4358 |
| NADPH | –- | 96 | 96 |
| Sulfate | 20 | 10 | – |
| Water | 214 | 304 | – |
| B-factors (Å2) | |||
| Protein | 24.339 | 28.954 | 68.323 |
| NADPH | –- | 38.544 | 81.793 |
| Sulfate | 42.672 | 42.107 | – |
| Water | 22.795 | 31.265 | – |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.011 | 0.017 | 0.012 |
| Bond angles (°) | 1.285 | 1.589 | 1.641 |
| % favored (allowed) in Ramachandran plot | 89.8 (10.2) | 92.8 (7.2) | 86.2 (13.6) |
a
Values for the highest-resolution shell are in parentheses.