3VRY
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-25 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.590, 73.880, 178.470 |
Unit cell angles | 90.00, 95.84, 90.00 |
Refinement procedure
Resolution | 40.747 - 2.481 |
R-factor | 0.2288 |
Rwork | 0.226 |
R-free | 0.28110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c0t |
RMSD bond length | 0.009 |
RMSD bond angle | 1.210 |
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 | 2.620 |
High resolution limit [Å] | 2.480 | 2.480 |
Number of reflections | 44396 | |
<I/σ(I)> | 2.35 | |
Completeness [%] | 99.0 | 98.3 |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 21% PEG 6000, 180mM calcium acetate, 18% glycerol, 100mM Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |