Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| X-ray | Neutron | |
|---|---|---|
| Source | Rotating anode | PCS, LANSCE |
| Wavelength () | 0.71073 [MoK] | 0.66.0 |
| Temperature (K) | 293 | |
| Unit-cell parameters | ||
| a () | 22.79 | |
| b () | 18.83 | |
| c () | 41.04 | |
| () | 90.89 | |
| Space group | P21 | P21 |
| Resolution () | 300.85 (0.880.85) | 201.10 (1.161.10) |
| Completeness (%) | 99.8 (99.9) | 77.4 (64.6) |
| Unique reflections | 30963 (3067) | 10930 (1302) |
| Multiplicity | 3.41 (3.21) | 2.6 (1.9) |
| R merge (%) | 5.0 (34.2) | 22.1 (29.6) |
| R p.i.m. (%) | N/A | 13.9 (21.8) |
| I/(I) | 8.2 (1.9) | 5.6 (1.9) |
| Refinement | ||
| No. of reflections | 30659 | |
| R free/R cryst (%) | 13.60/11.94 | |
| R.m.s.d. bonds () | 0.008 | |
| R.m.s.d. angles () | 1.380 | |
| B protein/solvent (2) | 6.6/18.1 | |
| Ramachandran outliers | 0 | |