4HVD
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.816, 75.416, 89.392 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.740 - 1.850 |
| R-factor | 0.22466 |
| Rwork | 0.223 |
| R-free | 0.25918 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1yvj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.976 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.680 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 21755 | |
| <I/σ(I)> | 26.9 | 2.3 |
| Completeness [%] | 82.7 | 17 |
| Redundancy | 4.7 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 30% PEG3350, 0.1M MES, 0.2M MgCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
