Table 3. X-ray Data and Refinement Statistics for Horse Liver ADHs Complexed with NAD+ and Fluoro Alcoholsa.
| V207A–PFB | V203A–PFB | V203A–TFE | |
|---|---|---|---|
| PDB entry | 4NFH | 4NG5 | 4NFS |
| cell dimensions (Å) | 44.5, 51.2, 92.3 | 44.5, 51.6, 92.6 | 44.3, 51.4, 92.5 |
| cell angles (deg) | 92.0, 103.0, 110.3 | 91.8, 103.1, 110.3 | 91.9, 103.1, 109.9 |
| resolution range (Å) | 20.0–1.2 | 17.9–1.1 | 19.6–1.1 |
| no. of reflections (total, unique) | 821122, 216747 | 1372121, 258723 | 810148, 263388 |
| completeness (%) (outer shell) | 94.2 (74.0) | 86.2 (54.2) | 88.3 (50.6) |
| Rmeas (%) (outer shell)b | 6.4 (42.9) | 6.8 (29.7) | 4.9 (47.4) |
| mean ⟨I⟩/σ⟨I⟩ (outer shell) | 11.3 (2.4) | 15.5 (3.8) | 12.2 (2.2) |
| Rvalue, Rfree, test (%)c | 13.5, 16.6, 0.5 | 12.0, 13.7, 1.0 | 13.8, 17.5, 1.0 |
| rsmd for bond distances (Å)d | 0.015 | 0.013 | 0.017 |
| rmsd for bond angles (deg)d | 1.89 | 1.79 | 1.93 |
| estimated errors in coordinates (Å) | 0.028 | 0.015 | 0.022 |
| mean B value (Wilson, Refmac) (Å2) | 11.9, 17.0 | 10.5, 17.5 | 11.9, 17.9 |
| total no. of atoms fitted | 6939 | 7058 | 7024 |
| atoms fitted, mean B valuee | |||
| protein (with alternative positions) | 5767, 15.3 | 5828, 16.0 | 5826, 16.2 |
| 4 Zn, 2 NAD, 2 alcohols, 4 MRDf | 150, 19.0 | 150, 19.5 | 136, 21.4 |
| waters (with alternative positions) | 1022, 32.6 | 1080, 32.2 | 1062, 34.9 |
a
The space group is P1 in all cases, with one dimeric molecule as the asymmetric unit.
b
Rmeas = Rrim (redundancy-independent merging).50
c
Rvalue = (∑|Fo– kFc|)/∑|Fo|, where k is a scale factor. Rfree was calculated with the indicated percentage of reflections not used in the refinement.103
d
Deviations from ideal geometry.
e
The data in the following three lines were calculated with the PARVATI server.104
f
MRD, (4R)-2-methylpentane-2,4,diol.