4E4N
JAK1 kinase (JH1 domain) in complex with compound 49
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] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.640, 173.239, 44.799 |
| Unit cell angles | 90.00, 94.22, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.18325 |
| Rwork | 0.181 |
| R-free | 0.22567 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.171 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.900 | 1.910 |
| Number of reflections | 50322 | |
| <I/σ(I)> | 17 | 2.2 |
| Completeness [%] | 99.6 | 96.1 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 300 | PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K |
