4IVA
JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2010-10-16 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.10 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.254, 69.303, 50.091 |
| Unit cell angles | 90.00, 101.02, 90.00 |
Refinement procedure
| Resolution | 24.580 - 1.500 |
| R-factor | 0.17614 |
| Rwork | 0.175 |
| R-free | 0.19293 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.237 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.500 |
| Number of reflections | 45968 |
| <I/σ(I)> | 26 |
| Completeness [%] | 96.8 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 300 | AMMONIUM SULFATE, SODIUM CITRATE, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K |
