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