Table 1.
Data collection and refinement statistics
| H. sapiens CEP85570-656 | SeMet T. adhaerens STIL1-348 | Complex: SeMet T. adhaerens STIL1–348 - H. sapiens CEP85570–656 | |
|---|---|---|---|
| Data collection | |||
| Space group | I222 | P21 | I4132 |
| Cell dimensions | |||
| a, b, c (Å) | 37.9, 73.9, 128.1 | 66.0, 75.2, 68.5 | 268.7, 268.7, 268.7 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 97.2, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 36.98–1.67 (1.76–1.67)a | 37.62–2.09 (2.14–2.09) | 95.00–4.60 (5.14–4.60) |
| R merge | 0.202 (1.552) | 0.160 (0.861) | 0.272 (3.033) |
| R pim | 0.063 (0.506) | 0.077 (0.416) | 0.043 (0.470) |
| I/σI | 8.6 (1.4) | 7.8 (2.0) | 13.2 (1.9) |
| Completeness (%) | 98.9 (92.2) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancy | 11.1 (10.1) | 5.2 (5.2) | 39.9 (42.1) |
| Refinement | |||
| Resolution (Å) | 36.98–1.67 | 37.62–2.09 | 95.00–4.60 |
| No. of reflections | 21,329 | 39,724 | 9507 |
| Rwork/Rfree | 20.3/23.9 | 19.7/24.1 | 35.3/36.5 |
| No. of atoms | |||
| Protein | 1471 | 5247 | 1829 (poly-ala model) |
| Ligand/ion | 22 (MPD) | 12 (MES) | 0 |
| Water | 227 | 294 | 0 |
| B-factors | |||
| Protein | 22.7 | 28.5 | 271.8 |
| Ligand/ion | 28.5 (MPD) | 36.4 (MES) | NA |
| Water | 33.9 | 28.5 | NA |
| R.m.s. deviations | |||
| Bond length (Å) | 0.002 | 0.003 | 0.003 |
| Bond angles (°) | 0.538 | 0.573 | 0.896 |
| Validation | |||
| Fo,Fc correlation | 0.96 | 0.94 | 0.86 |
| Molprobity score | 1.1 (99th percentile) | 1.2 (100th percentile) | 1.3 (100th percentile) |
| Molprobity clashscore | 3.0 | 2.4 | 2.7 |
| Poor rotamers (%) | 0.0 | 0.2 | NA (poly-ala model) |
| Ramachandran outliers (%) | 0.0 | 0.0 | 0.3 |
| Ramachandran favoured (%) | 100.0 | 96.6 | 95.9 |
| PDB accession code | 5OI7 | 5OI9 | 5OID |
Data sets were obtained from single crystals
a Values in parenthesis are for highest resolution shell