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 |
