5WIM

JAK2 Pseudokinase in complex with AT9283

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	2016-02-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	57.791, 60.687, 89.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.565 - 2.550
R-factor	0.2109
Rwork	0.209
R-free	0.25840
RMSD bond length	0.008
RMSD bond angle	1.083
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.641
High resolution limit [Å]	2.550	2.550
Rmerge	0.102	0.729
Rpim	0.068	0.485
Number of reflections	10739	1054
<I/σ(I)>	14.3	3
Completeness [%]	99.8	99.34
Redundancy	5.8	5.9
CC(1/2)	0.998	0.939

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.