5WIJ

JAK2 Pseudokinase in complex with NU6140

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	57.423, 60.961, 90.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.714 - 2.040
R-factor	0.2094
Rwork	0.208
R-free	0.23100
RMSD bond length	0.002
RMSD bond angle	0.546
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]	30.710	2.113
High resolution limit [Å]	2.040	2.040
Rmerge	0.055	0.629
Rpim	0.038	0.449
Number of reflections	20816	2040
<I/σ(I)>	16.2	2.4
Completeness [%]	99.7	99.76
Redundancy	5.4	5.3
CC(1/2)	0.999	0.893

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.