Table 1. X-ray data statistics.
Values in parentheses are for the highest resolution bin.
| Ligand | Ethylmercury phosphate | Guanine | 2-Hydroxyatrazine |
|---|---|---|---|
| PDB code | 6pii | 6pi5 | 6pi6 |
| Data collection | |||
| Space group | P21 | P21 | P21 |
| a, b, c (Å) | 98.9, 63.1, 120.4 | 99.0, 63.1, 120.4 | 98.8, 62.8, 120.2 |
| α, β, γ (°) | 90, 93.5, 90 | 90, 93.6, 90 | 90, 93.4, 90 |
| Wavelength (Å) | 1.0082 | 0.9537 | 0.9537 |
| Resolution (Å) | 49.4–1.87 (1.90–1.87) | 49.3–1.67 (1.70–1.67) | 49.0–1.65 (1.68–1.65) |
| Completeness (%) | 97.8 (80.1) | 99.3 (93.2) | 100.0 (100.0) |
| R merge (%) | 0.140 (0.669) | 0.083 (0.643) | 0.086 (1.265) |
| R p.i.m. (%) | 0.032 (0.246) | 0.034 (0.285) | 0.035 (0.515) |
| Mean I/σ(I) | 13.5 (3.1) | 11.9 (2.7) | 10.8 (1.5) |
| No. of unique reflections | 119947 (4833) | 171863 (7958) | 176707 (8668) |
| Multiplicity | 19.6 (7.4) | 6.8 (5.8) | 6.8 (7.0) |
| CC1/2 | 0.998 (0.809) | 0.998 (0.769) | 0.998 (0.653) |
| Anomalous completeness (%) | 97.1 (70.5) | ||
| Anomalous multiplicity | 9.8 (4.1) | ||
| No. of Hg atoms | 4 | ||
| Refinement | |||
| Resolution (Å) | 49.4–1.87 (1.92–1.87) | 49.3–1.67 (1.71–1.67) | 49.0–1.65 (1.69–1.65) |
| No. of reflections | 114140 (7356) | 163254 (11606) | 167790 (12348) |
| R work (%) | 15.5 (22.8) | 15.6 (22.9) | 16.2 (28.1) |
| R free (%) | 18.3 (27.4) | 18.4 (26.1) | 18.2 (30.7) |
| Total No. of atoms | 10867 | 11222 | 11186 |
| No. of ligand atoms | 44 | 44 | 112 |
| No. of waters | 648 | 917 | 798 |
| Wilson B value (Å2) | 32.7 | 24.4 | 27.5 |
| Mean B value (Å2) | |||
| Protein | 34.7 | 25.5 | 28.8 |
| Waters | 39.3 | 33.6 | 36.9 |
| Ligand | 37.1 | 23.6 | 24.4 |
| R.m.s.d., bond lengths (Å) | 0.011 | 0.012 | 0.012 |
| R.m.s.d., bond angles (°) | 1.544 | 1.650 | 1.602 |
| Ramachandran analysis (%) | |||
| Preferred | 97.7 | 98.1 | 97.8 |
| Allowed | 2.3 | 1.9 | 2.2 |
| Outliers | 0 | 0 | 0 |