4Z16
Crystal Structure of the Jak3 Kinase Domain Covalently Bound to N-(3-(((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)methyl)phenyl)acrylamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-16 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 |
Unit cell lengths | 57.625, 68.207, 93.130 |
Unit cell angles | 92.64, 93.06, 86.20 |
Refinement procedure
Resolution | 92.910 - 2.900 |
R-factor | 0.204 |
Rwork | 0.202 |
R-free | 0.24010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1yvj |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
Data reduction software | XDS (January 10, 2014) |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.6) |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 92.910 |
High resolution limit [Å] | 2.900 |
Number of reflections | 30357 |
<I/σ(I)> | 7.1 |
Completeness [%] | 97.0 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.1 M Bis-tris pH 6.5, 16% PEG 3350, 0.2 M ammonium sulfate, 5 mM TCEP |