Table 1. Crystal parameters and data-collection statistics.
Values in parentheses are for the outer shell.
| TtP5CDh-cit | ||||||
|---|---|---|---|---|---|---|
| Crystal | TtP5CDh-apo | TtP5CDh-NAD | TtP5CDh-NADH | TtP5CDh-Glu | Untwinned | Twinned |
| Crystal parameters | ||||||
| Unit-cell parameters (Å) | ||||||
| a | 102.29 | 102.18 | 102.01 | 102.62 | 102.19 | 102.09 |
| c | 279.28 | 278.61 | 278.32 | 279.07 | 279.36 | 279.53 |
| Space group | R3 | R3 | R3 | R3 | R3 | R3 |
| Z | 18 | 18 | 18 | 18 | 18 | 18 |
| Solvent content (%) | 50.1 | 49.9 | 50.0 | 50.4 | 50.0 | 50.0 |
| Data collection | ||||||
| Temperature (K) | 100 | 100 | 100 | 100 | 100 | 100 |
| X-ray source | BL26B1 | BL26B1 | BL26B1 | BL26B1 | BL45PX | Rigaku FR-D |
| Detector | R-AXIS V | R-AXIS V | R-AXIS V | R-AXIS V | R-AXIS V | R-AXIS IV |
| Wavelength (Å) | 0.8 | 0.8 | 1.0 | 0.8 | 1.02 | 1.542 |
| Resolution (Å) | 30–1.08 (1.10–1.08) | 50–1.8 (1.83–1.80) | 40–1.9 (1.94–1.90) | 30–1.3 (1.32–1.30) | 50–1.35 (1.37–1.35) | 50–1.9 (1.97–1.90) |
| Unique reflections | 450606 | 99097 | 85240 | 255946 | 232992 | 83382 |
| Redundancy | 3.1 (2.3) | 3.7 (3.7) | 4.0 (3.0) | 2.8 (2.2) | 3.5 (3.2) | 2.6 (1.7) |
| Completeness (%) | 96.3 (91.4) | 98.4 (99.9) | 100.0 (100.0) | 95.0 (90.2) | 97.8 (95.5) | 97.3 (84.3) |
| Rmerge | 6.3 (51.3) | 11.3 (54.0) | 7.8 (46.0) | 7.5 (42.1) | 6.3 (27.2) | 6.7 (17.3) |
| 〈I/σ(I)〉 | 21.6 (2.0) | 14.1 (3.4) | 17.3 (2.2) | 11.5 (2.0) | 35.0 (5.4) | 17.4(4.3) |
| Twin fraction† | ||||||
| (h, −h − k, −l) | 0.173 | 0.018 | 0.093 | 0.020 | 0.061 | 0.385 |
| (h + k, −k, −l) | 0.070 | 0.013 | 0.043 | 0.014 | 0.041 | 0.123 |
| (−h, −k, −l) | 0.081 | 0.020 | 0.060 | 0.023 | 0.049 | 0.128 |