4I6Q
JAK3 kinase domain in complex with 2-Phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1-cyclopropyl-ethyl)-amide
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 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.874, 75.646, 89.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.540 - 1.850 |
R-factor | 0.19809 |
Rwork | 0.196 |
R-free | 0.24510 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4hvd |
RMSD bond length | 0.018 |
RMSD bond angle | 1.872 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.540 | 1.930 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 25796 | |
<I/σ(I)> | 16.4 | 1.9 |
Completeness [%] | 97.7 | 81.2 |
Redundancy | 5.4 | 3.6 |
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 |