Table 1. Data collection and refinement statistics for crystals.
| KD-UBA | KD-UBA+AIS-KA1 | |
|---|---|---|
| Data collection* | ||
| Space group | P1 | C121 |
| Cell dimensions | ||
| a, b, c (Å) | 43.3, 60.7, 73.9 | 98.1, 87.3, 80.3 |
| α, β, γ (°) | 103.7, 106.5, 107.4 | 90, 92.3, 90 |
| Resolution (Å) | 30.00–2.00 (2.03–2.00)† | 50.00–2.49 (2.58–2.49) |
| Rsym or Rmerge | 8.7 (46.0) | 8.7 (71.9) |
| Rp.i.m. (%) | 7.6 (38.8) | 3.4 (27.8) |
| I/σI | 8.2 (1.3) | 26.9 (4.8) |
| CC1/2§ | 0.618 | 0.934 |
| Completeness (%) | 96.2 (85.7) | 100.0 (100.0) |
| Redundancy | 2.3 (1.9) | 7.5 (7.5) |
| Refinement | ||
| Resolution (Å) | 29.68–2.00 (2.05–2.00) | 34.58–2.49 (2.59–2.49) |
| No. reflections | 41,937 | 23,731 |
| Rwork/Rfree | 19.0/22.9 | 19.7/23.6 |
| No. atoms | ||
| Protein | 5,153 | 3,440 |
| Ligand/ion | 0 | 8 |
| Water | 163 | 67 |
| B-factors | ||
| Protein | 48.6 | 54.5 |
| Ligand/ion | 0 | 63.7 |
| Water | 48.1 | 43.3 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.008 | 0.008 |
| Bond angles (°) | 1.110 | 1.085 |
AIS, autoinhibitory sequence; KA1, kinase associated; KD, kinase domain; r.m.s.,root mean squared; UBA, ubiquitin associated.
*Each data set was collected from a single crystal.
†Values in the parentheses are for highest resolution shell.
§Values are for highest resolution shell.