3JY9
Janus Kinase 2 Inhibitors
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 | 2005-12-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 95.103, 101.257, 68.488 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.201 |
| Rwork | 0.195 |
| R-free | 0.27100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | previous determined liganded structure |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.901 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK (9.9.3D) |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.550 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.054 | 0.240 |
| Total number of observations | 3433 | |
| Number of reflections | 18628 | |
| <I/σ(I)> | 12.2 | 2.5 |
| Completeness [%] | 94.7 | 86.1 |
| Redundancy | 3.7 | 2.05 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 298 | 2.1 - 1.5 D-L malic acid, pH 7.0, VAPOR DIFFUSION, temperature 298K |
