3VS5
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32XU |
Synchrotron site | SPring-8 |
Beamline | BL32XU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-22 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.489, 94.826, 179.982 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.803 - 2.851 |
R-factor | 0.2592 |
Rwork | 0.255 |
R-free | 0.30940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vrz |
RMSD bond length | 0.007 |
RMSD bond angle | 1.096 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.000 |
High resolution limit [Å] | 2.851 | 2.900 |
Number of reflections | 28831 | |
Completeness [%] | 98.1 | 97.1 |
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 |