Table 1.
Data collection, phasing and refinement statistics (molecular replacement and SAD)
DnaK SBD-
 Native |
DnaK-ATP Native | DnaK-ATP SAD | |
|---|---|---|---|
| Data collection | |||
| Space group | P3121 | I422 | I422 |
| Cell dimensions | |||
| a, b, c (Å) | 67.0, 67.0, 128.8 | 290.7, 290.7, 99.3 | 291.7, 291.7, 99.5 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 30-1.62 (1.65-1.62) * | 30-1.96 (2.01-1.96) * | 30-2.30 (2.36-2.30) * |
| Rsym or Rmerge | 0.047 (0.261) | 0.070 (0.358) | 0.125 (0.498) |
| I/σI | 54.0 (5.1) | 21.7 (5.1) | 64.5 (16.2) |
| Completeness (%) | 98.9 (86.8) | 99.8 (97.4) | 100.0 (100.0) |
| Redundancy | 8.9 (5.0) | 8.0 (5.8) | 148.5 (87.1) |
| Refinement | |||
| Resolution (Å) | 30-1.62 (1.66-1.62) | 30-1.96 (1.98-1.96) | 30-2.30 (2.33-2.30) |
| No. reflections | 381,376 | 1,204,143 | 12,331,244 |
| Rwork / Rfree | 0.191 / 0.216 | 0.172 / 0.201 | 0.164 / 0.197 |
| No. atoms | 1923 | 10,677 | 10,366 |
| Protein | 1600 | 9100 | 9100 |
| Ligand/ion | - | 118/62 | 118/62 |
| Water | 323 | 1397 | 1086 |
| B-factors | 28.9 | 32.5 | 32.4 |
| Protein | 27.2 | 31.4 | 31.7 |
| Ligand/ion | - | 42.1 | 35.2 |
| Water | 37.5 | 39.4 | 38.1 |
| r.m.s. deviations | |||
| Bond lengths (Å) | 0.006 | 0.005 | 0.005 |
| Bond angles (°) | 0.844 | 0.916 | 0.889 |
| PDB | 4JNF | 4JNE | 4JN4 |
*
One crystal was used for each native data set, and 5 crystals were used for the SAD data set.
*
Values in parentheses are for highest-resolution shell.