5IME
Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2014-02-26 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.480, 82.820, 65.890 |
| Unit cell angles | 90.00, 106.71, 90.00 |
Refinement procedure
| Resolution | 37.624 - 2.217 |
| R-factor | 0.2264 |
| Rwork | 0.224 |
| R-free | 0.26290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4o0r |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.694 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.210 |
| Number of reflections | 30976 |
| <I/σ(I)> | 3.8 |
| Completeness [%] | 98.9 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
