Table 1.
Data collection and refinement statistics of human SSADH
| Oxidized form | Reduced form | C340A | C340A–SSA | C340A–NAD+ | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | F432 | ||||
| Cell dimensions | |||||
| a=b=c (Å) | 265.706 | 265.910 | 265.895 | 265.400 | 265.925 |
| α=β=γ (deg) | 90.0 | 90.0 | 90.0 | 90.0 | 90 |
| Resolution (Å) | 30.0–2.0 | 30.0–3.4 | 30.0–2.3 | 30.0–2.4 | 30.0–2.4 |
| Rsyma | 9.2 (30.6) | 20.3 (28.0) | 12.1 (29.9) | 10.3 (29.3) | 9.0 (27.4) |
| I/σ(I) | 13.7 (2.4) | 4.8 (2.1) | 12.9 (2.88) | 14.3 (3.7) | 15.3 (2.6) |
| Completeness (%) | 96.6 (92.1) | 95.2 (77.2) | 98.8 (94.5) | 97.8 (88.4) | 97.2 (90.1) |
| Redundancy | 10.2 | 10.0 | 18.6 | 17.7 | 12.8 |
| Refinement | |||||
| Resolution (Å) | 30–2.0 | 30–3.4 | 30–2.3 | 30–2.4 | 30–2.4 |
| No. of reflections | 54 484 | 11 596 | 36 254 | 31 825 | 32 022 |
| Rworkb/Rfree | 22.7/25.0 | 26.1/26.8 | 22.9/26.4 | 22.4/25.3 | 22.6/26.3 |
| No. of atoms | |||||
| Protein | 3627 | 3613 | 3653 | 3649 | 3683 |
| Water | 303 | 5 | 76 | 62 | 48 |
| No. of molecules | |||||
| SSA/NAD+ | 1 | 1 | |||
| SO4/glycerol | 8 | 8/2 | 8/3 | 8/2 | 10/2 |
| r.m.s deviations | |||||
| Bond lengths (Å) | 0.0057 | 0.0077 | 0.0059 | 0.0062 | 0.0066 |
| Bond angles (deg) | 1.2492 | 1.4144 | 1.260 | 1.2501 | 1.2304 |
| B-factor (Å2) | 27.01 | 28.20 | 28.30 | 32.85 | 27.45 |
| pdb code | 2w8n | 2w8o | 2w8p | 2w8q | 2w8r |
| aRsym=∑∣Iobs–Iavg∣/Iobs, where Iobs is the observed intensity of individual reflection and Iavg is average over symmetry equivalents. | |||||
| bRwork=∑∣∣Fo∣–∣Fc∣∣/Ó∣Fo∣, where ∣Fo∣ and ∣Fc∣ are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated with 5% of the data. | |||||
| The numbers in parentheses are statistics from the highest resolution shell. | |||||