TABLE 4.
X-ray crystallography and refinement statistics
| Parametera | Valueb |
|---|---|
| Data collection statistics | |
| Diffractometer | Rigaku MicroMax-007-HF-MAR345 |
| Wavelength (Å) | 1.5418 |
| Temp (K) | 100 |
| Crystal-to-detector distance (mm) | 200 |
| Rotation range/image (°) | 1 |
| Total rotation range (°) | 205 |
| Exposure time/image (min) | 5 |
| Space group | P62 |
| Unit cell dimensions | |
| a, b, c (Å) | 144.08, 144.08, 53.13 |
| α, β, γ (°) | 90.00, 90.00, 120.00 |
| Resolution (Å) | 17.2–2.21 |
| Rmerge | 0.134 (0.527) |
| I/σ 〈I〉 | 13.8 (4.1) |
| % completeness | 97.6 (90.5) |
| Multiplicity | 7.0 (5.7) |
| Refinement statistics | |
| Resolution range (Å) | 17.2–2.21 |
| No. of reflections | |
| Unique | 30,389 |
| Working set | 30,389 (2,284) |
| Test set | 1,534 (102) |
| Rwork/Rfree | 0.172/0.208 (0.343/0.404) |
| Overall B factor from Wilson plot of the Wilson B factor (Å2) | 24.3 |
| Cruickshank’s DPI for coordinate error (Å) | 0.179 |
| No. of nonhydrogen atoms | 4,551 |
| Protein | 4,014 |
| Water | 471 |
| Ligand/ions | 66 |
| Avg B (Å2) | |
| All atoms | 34.72 |
| Protein | 33.63 (31.01 [main chain]/36.11 [side chain]) |
| Water | 42.85 |
| Ligand/ions | 46.37 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.01 |
| Bond angles (°) | 1.03 |
| Ramachandran plot (%) | |
| Most favored | 98.2 |
| Allowed | 1.8 |
a
I, the intensity of a reflection; 〈I〉, average intensity; DPI, diffraction-component precision index.
b
Values in parentheses are for the outer shell (2.21 to 2.36 Å).