4IVB
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}CYCLOHEXANECARBONITRILE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2010-09-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.918, 173.479, 44.540 |
| Unit cell angles | 90.00, 94.29, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.18317 |
| Rwork | 0.181 |
| R-free | 0.22139 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fk6 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.202 |
| 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] | 1.900 |
| Number of reflections | 49321 |
| <I/σ(I)> | 17 |
| Completeness [%] | 97.6 |
| Redundancy | 3.7 |
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 |
