3VS4
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-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 | 2011-06-05 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.810, 73.750, 180.130 |
| Unit cell angles | 90.00, 95.86, 90.00 |
Refinement procedure
| Resolution | 40.973 - 2.747 |
| R-factor | 0.2079 |
| Rwork | 0.205 |
| R-free | 0.26490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vry |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.765 |
| 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 | 2.900 |
| High resolution limit [Å] | 2.747 | 2.750 |
| Number of reflections | 33286 | |
| <I/σ(I)> | 2.15 | |
| Completeness [%] | 99.4 | 97.7 |
| Redundancy | 3.8 |
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 |
