TABLE 1.
Data collection, phasing and refinement statistics for SNX21 PXB domain
Highest resolution shell is shown in parentheses.
| Native | Mercury derivative | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.5418 | 1.5418 |
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 100.9, 100.9, 63.6 | 100.6, 100.6, 64.3 |
| a, b, g (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 21.5-2.40 (2.53-2.40) | 21.55-2.63 (2.78-2.63) |
| Rmerge | 0.088 (0.330) | 0.141 (0.613) |
| 〈I〉/σI | 10.9 (2.8) | 9.8 (2.8) |
| Total number reflections | 60,610 | 97,578 |
| Total unique reflections | 13,890 | 11,386 |
| Completeness (%) | 93.0 (66.4) | 99.8 (100.0) |
| Multiplicity | 4.4 (2.9) | 8.6 (7.8) |
| Wilson B factor | 47.6 | 59.1 |
| Phasing (SIRAS) | ||
| Number Hg sites found | 4 | |
| Figure of merit | 0.42 | |
| Figure of merit after density modification | 0.73 | |
| Number of residues automatically built | 271 of 288 | |
| Refinement | ||
| Resolution (Å) | 21.5-2.4 (2.59-2.40) | |
| No. reflections/No. Rfree | 13873 (1932)/692 (123) | |
| Rwork/Rfree | 0.230 (0.295)/0.267 (0.332) | |
| No. atoms | ||
| Protein | 2,048 | |
| Solvent | 21 | |
| Average B-factor (Å2) | 48.3 | |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 1.37 | |