Table 1. Data-collection, processing and refinement statistics for full SFX data sets for enzyme–ligand complexes.
Values in parentheses are for the outermost resolution shell.
| Structure | DHP–DCP | DHP–5BR | DtpAa–imidazole | AcNiR–nitrite |
|---|---|---|---|---|
| Data collection and processing | ||||
| Space group | P212121 | P212121 | P21 | P213 |
| Unit-cell parameters (Å, °) | a = 60.9, b = 67.2, c = 68.7, α = β = γ = 90 | a = 61.0, b = 67.3, c = 68.8, α = β = γ = 90 | a = 72.5, b = 68.0, c = 73.5, α = γ = 90, β = 105.6 | a = 97.6, b = 97.6, c = 97.6, α = β = γ = 90 |
| Chips used | 3 | 4 | 4 | 2 |
| Images collected | 76800 | 102800 | 102800 | 51200 |
| Indexed images merged | 32618 | 53662 | 20316 | 16586 |
| Unique reflections | 24749 | 24840 | 56220 | 24729 |
| Resolution (Å) | 37.7–1.85 (1.90–1.85) | 45.6–1.85 (1.90–1.85) | 70.8–1.88 (1.93–1.88) | 43.7–1.90 (1.93–1.90) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| Multiplicity | 579 (340) | 907.7 (524.0) | 101.6 (64.2) | 3281.4 (2299.1) |
| CC1/2 | 0.99 (0.66) | 1.00 (0.65) | 0.96 (0.60) | 0.99 (0.63) |
| R split (%) | 6.6 (61.9) | 5.5 (66.6) | 15.8 (63.9) | 9.73 (58.61) |
| Refinement | ||||
| Resolution range (Å) | 34.4–1.85 | 45.6–1.85 | 35.3–1.88 | 43.7–1.90 |
| R work (%) | 16.8 | 16.7 | 13.9 | 13.7 |
| R free (%) | 19.9 | 18.9 | 17.6 | 17.2 |
| R.m.s.d., bond lengths (Å) | 0.010 | 0.005 | 0.010 | 0.006 |
| R.m.s.d., bond angles (°) | 1.23 | 0.96 | 0.87 | 0.90 |
| Ramachandran most favoured (%) | 98.2 | 98.9 | 98.5 | 98.8 |
| PDB code | 6i7f | 6i6g | 6i7c | 6qwg |