Table 1.
Crystallographic statistics
| Data collection | ||||||
|---|---|---|---|---|---|---|
| PDB code | 3ZGR | 3ZGT | 3ZGU | 3ZGS | ||
| Ligand | Native | Melamine | Barbituric acid | Cyanuric acid | Xe-derivative | |
| Spacegroup | R32:H | R32:H | R32:H | R32:H | Spacegroup | R32:H |
| Cell (a = b × c) | 130.7 × 236.9 | 128.4 × 228.4 | 129.2 × 233.8 | 129.1 × 229.7 | Cell (a = b × c) | 130.7 × 233.1 |
| Resolution (Å) | 1.90 | 2.60 | 3.09 | 2.58 | Resolution (Å) | 2.55 |
| Completeness (%) | 99.8 (99.1) | 99.9 (99.9) | 99.5 (96.5) | 100 (100) | Completeness (%) | 99.8 (100) |
| Rmerge % | 0.056 (0.573) | 0.137 (0.784) | 0.145 (0.621) | 0.141 (0.799) | Rmerge % | 0.101 (0.739) |
| Mean I/sigI | 27.9 (4.4) | 12.8 (3.3) | 12.9 (3.6) | 12.5 (3.1) | Mean I/sigI | 21.9 (3.7) |
| # unique reflections | 61 745 | 22 546 | 13 929 | 23 460 | # unique reflections | 25 199 |
| Multiplicity | 11.1 | 11.1 | 9.7 | 11.1 | Multiplicity | 9.8 |
| Anomalous completeness | 99.8 (100) | |||||
| Anomalous multiplicity | 5.0 | |||||
| # Xe | 4 | |||||
| Refinement | Wavelength (Å) | 1.378 | ||||
| Resolution (Å) | 102.1–1.90 | 99.9–2.60 | 100.9–3.10 | 100.5–2.58 | ||
| No. Reflections | 58 623 | 21 401 | 13 210 | 22 272 | ||
| Rwork % | 17.5 (23.1) | 17.9 (25.7) | 15.5 (23.6) | 18.0 (24.8) | ||
| Rfree % | 19.9 (25.1) | 21.9 (29.3) | 22.3 (26.3) | 23.0 (29.0) | ||
| # atoms (total) | 5861 | 5376 | 5361 | 5440 | ||
| # waters | 264 | 20 | 5 | 37 | ||
| # metal ions | 2 | 2 | 2 | 2 | ||
| Mean B value overall (Å2) | 33.0 | 53.8 | 60.0 | 47.8 | ||
| Mean B value inhibitor (Å2) | NA | 28.2 | 40.4 | 37.9 | ||
| r.m.s.d. bond lengths (Å2) | 0.006 | 0.006 | 0.006 | 0.007 | ||
| r.m.s.d. bond angles (°) | 1.10 | 1.12 | 1.10 | 1.09 | ||
| Ramachandran analysis (%) preferred/allowed/outliers | 96.9/2.5/0.6 | 95.4/3.3/1.3 | 95.3/3.6/1.1 | 95.1/3.9/1.0 |
Values in parentheses are for the high-resolution bin.