4DAW
Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-12 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.98 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 51.676, 103.549, 122.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.950 - 2.000 |
R-factor | 0.20296 |
Rwork | 0.201 |
R-free | 0.23761 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3fxz |
RMSD bond length | 0.009 |
RMSD bond angle | 1.373 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.137 | 0.587 |
Number of reflections | 22771 | |
<I/σ(I)> | 15.2 | 3.4 |
Completeness [%] | 99.8 | 98.5 |
Redundancy | 7.3 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 25 PEG 4000, 1 M NaCl, 10 mM DTT, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |