TABLE 1.
Diffraction data and refinement statistics
| WT-LC8 | K36P-LC8 | K36P-LC8-Pak1 peptide | |
|---|---|---|---|
| Data collection | |||
| Space group | P1 | C2 | P212121 |
| Unit cell (Å) | 36.48, 44.87, 84.83, 79.62, 77.54, 88.03 | 163.03, 37.95, 44.87, β = 100.92 | 47.40, 57.38, 64.80 |
| Bragg spacings (Å) | 30.0-2.3 | 28.9-2.0 | 11.65-2.5 |
| Wavelength (Å) | 0.9793 | 1.54 | 1.54 |
| Rmerge (last shell) (%) | 0.078 (22.8) | 0.077 (30.4) | 0.069 (19.8) |
| I/σ(I) (last shell) (%) | 10.7 (3.7) | 5.8 (2.2) | 9.8 (3.5) |
| Reflections | |||
| Measured | 42,597 | 55,345 | 39,783 |
| Unique | 22,187 | 18,462 | 6394 |
| Completeness (%) | 97.6 | 100 | 91.6 |
| Refinement | |||
| Resolution (Å) | 28.7-2.3 | 27.2-2.0 | 11.65-2.5 |
| Reflections (% complete) | 21,034 (95.2) | 17,514 (99.5) | 6095 (91.6) |
| R/Rfree (%) | 19.3/25.5 | 19.3/23.1 | 20.8/25.3 |
| No. of atoms protein/water | 4265/159 | 1078/105 | 1516/62 |
| r.m.s. deviations length (Å)/angle (degrees) | 0.013/1.415 | 0.022/1.68 | 0.028/2.162 |
| Ramachandran angles favored/outliersa (%) | 95.4/1.4 | 96.4/0.9 | 93.3/1.1 |
a
The ϕ/ψ angles of Gln51 are 70 ± 10°/160 ± 10° in each structure, in good agreement with LC8 models deposited in the Protein Data Bank.