Table 1. X-ray diffraction data and model statistics for DMSO-treated SOCS2:EloC:EloB.
| Scaling statistics | As-Peak | Native |
|---|---|---|
| Wavelength (Å) | 1.04323 | 0.95372 |
| Space group | P32 | P32 |
| Unit-cell parameters (Å) | a = b = 185.9, c = 67.3 | a = b = 185.2, c = 67.2 |
| Resolution limits (Å) | 54.5–3.1 (3.27–3.10) | 46.3–2.9 (2.98–2.90) |
| Completeness (%) | 100 (100) | 99.2 (100) |
| Wilson B factor (Å2) | 64.2 | 59.6 |
| Observed reflections | 5659871 (744593) | 219197 (17340) |
| Unique reflections | 47227 (6906) | 56676 (4449) |
| Redundancy | 119.8 (107.8) | 3.9 (3.9) |
| R merge a (%) | 12.0 (74.4) | 6.7 (62.2) |
| I/σ(I) | 52.6 (13.4) | 15.6 (2.3) |
| CC1/2 (%) | 100 (98.9) | 99.9 (67.3) |
| Phasing statistics | ||
| FOMPHASER | 0.311 | |
| FOMRESOLVE | 0.310 | |
| Model refinement | ||
| R work b (%) | 22.9 (33.5) | |
| R free c (%) | 28.7 (41.5) | |
| No. of reflections used in refinement | 53812 (4013) | |
| No. of reflections in the test set | 2862 (203) | |
| Protein atoms | 14871 | |
| Solvent molecules | 33 | |
| RMSD bond length (Å) | 0.006 | |
| RMSD bond angles (°) | 1.01 | |
| Mean protein B factor (Å2) | 77.5 | |
| Ramachandran plot, residues in | ||
| Favored regions (%) | 94.1 | |
| Allowed regions (%) | 5.7 | |
| Disallowed regions (%) | 0.2 |
Values in parentheses are for the highest resolution shell.
Values for the highest resolution shell are given in parentheses.
a R merge = Σhkl Σi|(I i(hkl)–[I(hkl)]|/Σhkl Σi I i(hkl)
b R work = |F obs–F calc|/|F obs|, where F obs and F calc are the observed and calculated structure amplitudes, respectively.
c R free is R work for the 5% validation set.