5KBQ
Pak1 in complex with bis-anilino pyrimidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-12 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.911, 80.940, 66.022 |
| Unit cell angles | 90.00, 107.07, 90.00 |
Refinement procedure
| Resolution | 34.370 - 2.580 |
| R-factor | 0.178 |
| Rwork | 0.175 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4p90 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.220 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.110 | 2.720 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.065 | 0.862 |
| Number of reflections | 19584 | |
| <I/σ(I)> | 11.7 | 1.5 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 4.1 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 293 | 0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6) |
