5WIN

JAK2 Pseudokinase in complex with JNJ7706621

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	PIXEL
Collection date	2016-03-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	57.392, 60.772, 90.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.902 - 2.380
R-factor	0.2212
Rwork	0.220
R-free	0.24400
RMSD bond length	0.004
RMSD bond angle	0.652
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.465
High resolution limit [Å]	2.380	2.380
Rmerge	0.097	0.730
Rpim	0.069	0.505
Number of reflections	13201	1292
<I/σ(I)>	11.8	2.5
Completeness [%]	99.7	99.69
Redundancy	5.3	5.7
CC(1/2)	0.998	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.