4IVC
JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2010-10-31 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.329, 172.868, 44.124 |
| Unit cell angles | 90.00, 94.75, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.350 |
| R-factor | 0.20033 |
| Rwork | 0.197 |
| R-free | 0.26321 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fk6 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.158 |
| 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] | 2.350 |
| Number of reflections | 25726 |
| <I/σ(I)> | 10 |
| Completeness [%] | 95.0 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 300 | MES/PEG6000 , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K |
