Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Structure (PDB code) | Native (4xbh) | Phosphoramidon complex (4zr5) | Thiorphan complex (5v48) |
|---|---|---|---|
| Diffraction source | X12C, NSLS | X8C, NSLS | X8C, NSLS |
| Wavelength (Å) | 1.1 | 1.1 | 1.1 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | Brandeis B4 | Quantum 4 CCD | Quantum 4 CCD |
| Crystal-to-detector distance (mm) | 262.0 | 279.5 | 280.0 |
| Rotation range per image (°) | 0.5 | 0.66 | 0.66 |
| Total rotation range (°) | 180 | 76.6 | 72.6 |
| Space group | P212121 | P212121 | P212121 |
| a, b, c (Å) | 69.4, 108.1, 212.8 | 68.5, 107.5, 210.6 | 69.0, 108.5, 211.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Mosaicity (°) | 0.35 | 0.45 | 0.50 |
| Resolution range (Å) | 39.6–2.11 (2.19–2.11) | 39.2–2.80 (2.90–2.80) | 39.6–3.00 (3.10–3.00) |
| Total No. of reflections | 441341 | 84480 | 69618 |
| No. of unique reflections | 88914 (7408) | 33003 (1755) | 27886 (2245) |
| Completeness (%) | 96.2 (81.3) | 84.4 (45.4) | 85.2 (71.7) |
| Multiplicity | 5.0 | 2.6 | 2.5 |
| 〈I/σ(I)〉 | 21.96 (7.44) | 13.98 (4.86) | 14.16 (4.30) |
| R r.i.m. † | 0.063 | 0.065 | 0.075 |
| CC1/2 | 0.99 (0.95) | 0.98 (0.93) | 0.98 (0.89) |
| Overall B factor from Wilson plot (Å2) | 20.11 | 30.78 | 38.72 |
†
Estimate based on multiplying R merge by the factor [N/(N − 1)]1/2, where N is the data multiplicity.