3VS7
Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-1A |
Synchrotron site | Photon Factory |
Beamline | BL-1A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-29 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.800, 96.020, 182.920 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.509 - 3.001 |
R-factor | 0.2363 |
Rwork | 0.233 |
R-free | 0.29000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vry |
RMSD bond length | 0.003 |
RMSD bond angle | 0.755 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.120 |
High resolution limit [Å] | 2.950 | 2.950 |
Number of reflections | 27587 | |
<I/σ(I)> | 3.8 | |
Completeness [%] | 99.7 | 99.1 |
Redundancy | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |