Table 1.
Data collection, phasing and refinement statistics.
| PsKAI2B (apo form, with glycerol) | (—)-GR24 D-OH - bound PsKAI2B | |
|---|---|---|
| Data collection | ||
| Space group | C2 | C2 |
| Cell dimensions | ||
| a, b, c (Å) | 87.59, 71.14, 49.06 | 87.08, 71.82, 48.79 |
| α, β, γ (°) | 90, 117, 90 | 90, 117.3, 90 |
| Resolution (Å) | 43.47-1.61 (1.66-1.61)* | 43.36-2.00 (2.07-2.00) |
| Rsym | 0.080 (0.589) | 0.082 (0.316) |
| I/ σI | 31.01 (1.52) | 35.13 (4.11) |
| Completeness (%) | 99.2 (84.5) | 98.73 (87.53) |
| Redundancy | 6.4 (3.2) | 6.1 (4.5) |
| Refinement | ||
| Resolution (Å) | 1.61 | 2.00 |
| No. reflections | 34306 | 17837 |
| Rwork / Rfree (%) | 15.9/17.7 | 16.9/21.1 |
| No. atoms | 2395 | 2298 |
| Protein | 2110 | 2110 |
| Ligand/ion | 6 | 8 |
| Water | 279 | 180 |
| B-factors | ||
| Protein | 19.92 | 26.5 |
| Ligand/ion | 33.73 | 24.60 |
| Water | 32.07 | 32.22 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.009 | 0.013 |
| Bond angles (°) | 0.88 | 1.03 |
| Ramachandran favored (%) | 98.51 | 98.88 |
| Ramachandran allowed (%) | 1.49 | 1.12 |
| Ramachandran outliers (%) | 0 | 0 |
| PDB ID | 7K2Z | 7K38 |
*Values in parentheses are for highest-resolution shell.