5WIL

JAK2 Pseudokinase in complex with AZD7762

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	57.618, 60.674, 90.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.930 - 2.200
R-factor	0.2011
Rwork	0.199
R-free	0.23120
RMSD bond length	0.014
RMSD bond angle	1.315
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]	37.930	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	0.611
Rpim	0.066	0.449
Number of reflections	16296	1482
<I/σ(I)>	14.2	2.2
Completeness [%]	97.7	91.09
Redundancy	5.7	4.7
CC(1/2)	0.998	0.815

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.