TABLE 1.
Data collection, phasing, and refinement statistics
Values in parentheses are for the top shell of data.
| Native VRN1(208–341) | SeMet VRN1(208–341) | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.956 | 0.956 |
| Space group | C2 | C2 |
| Cell parameters | ||
| a, b, and c (Å) | 106.2, 47.3, 61.4 | 105.9, 47.9, 61.3, |
| α, β, γ | 90.0°, 115.0°, 90.0° | 90.0°, 114.5°, 90.0° |
| Resolution range (Å) | 50.0–1.6 (1.66–1.6) | 31.3–2.7 (2.8–2.7) |
| No. of observations | 139,720 | 114,844 |
| No. of unique reflections | 34,680 (3439) | 7689 (766) |
| Multiplicity | 4.0 (4.0) | 14.9 (15.2) |
| Completeness (%) | 94.6 (93.7) | 99.0 (98.6) |
| 〈I/σI〉 | 23 (4.6) | 23.8 (21.5) |
| Rmerge (%) | 5.3 (29.8) | 8.8 (15.9) |
| Phasing | ||
| Resolution range (Å) | 31.3–2.7 | |
| No. of selenium atoms/asymmetric unit | 2 | |
| Figure of merit (before/after density modification) | 0.32/0.72 | |
| Refinement | ||
| Resolution range (Å) | 23.65–1.60 (1.65–1.60) | |
| No. of reflections | 34,661 | |
| R-factor | 0.120 (0.142) | |
| Free R-factor | 0.166 (0.234) | |
| No. of atoms | ||
| Protein | 1962 | |
| Chloride ion | 4 | |
| Water | 366 | |
| Wilson B-factor | 14 | |
| Average B-values (Å2) | ||
| Protein | 19 | |
| Chloride ion | 19 | |
| Water | 34 | |
| r.m.s.d. in ideal | ||
| Bond lengths (Å) | 0.011 | |
| Bond angles | 1.3° | |
| Ramachandran plot (%) | ||
| Favored | 98.3 | |
| Outliers | 0.0 | |
| MolProbity score | 0.68, 100th percentile | |