Table 1. Room-temperature X-ray data-collection and refinement statistics.
| Hydrogenated Tetdron at equilibrium 6mxw | Deuterated Tetdron at equilibrium 6myb | 400 nm irradiated deuterated Tetdron 6myc | |
|---|---|---|---|
| Data collection | |||
| Beamline/facility | Rigaku Home Source | LS-CAT 21-F APS | Rigaku Home Source |
| Resolution range (Å) | 40.0–2.05 (2.12–2.05) | 40.0–1.9 (1.97–1.90) | 40.00–2.4 (2.48–2.40) |
| Space group | P21 | P21 | P21 |
| Unit-cell parameters (Å, °) | a = 71.7, b = 129.9, c = 98.7, β = 105.3 | a = 71.6, b = 129.6, c = 98.6, β = 105.3 | a = 73.0, b = 138.1, c = 115.8, β = 104.5 |
| Unique reflections | 52462 (4211) | 42320 (4552) | 30436 (3182) |
| Redundancy | 2.9 (2.4) | 3.0 (2.8) | 2.9 (2.8) |
| Completeness (%) | 96.0 (92.6) | 93.2 (94.0) | 89.5 (90.7) |
| Mean I/σ(I) | 74.0 (2.5) | 8.9 (2.5) | 42.6 (1.4) |
| R merge | 0.043 (0.344) | 0.10 (0.388) | 0.049 (0.63) |
| Refinement | |||
| R work | 0.157 (0.160) | 0.199 (0.238) | 0.153 (0.343) |
| R free | 0.202 (0.202) | 0.250 (0.294) | 0.211 (0.379) |
| No. of non-hydrogen atoms | 14564 | 14675 | 14076 |
| Macromolecules | 13886 | 13886 | 13810 |
| Water | 739 | 815 | 262 |
| RMS (bonds) | 0.007 | 0.007 | 0.008 |
| RMS (angles) | 1.01 | 0.99 | 1.08 |
| Ramachandran plot | |||
| Favored (%) | 98.88 | 98.99 | 97.38 |
| Allowed (%) | 0.95 | 0.95 | 2.33 |
| Outliers (%) | 0.18 | 0.06 | 0.18 |
| Clashscore | 2.72 | 3.67 | 6.11 |
| Average B factor (Å2) | 29.3 | 22.9 | 46.5 |
| Macromolecules | 29.1 | 22.8 | 46.7 |
| Solvent | 31.8 | 26.0 | 37.7 |