8EX1

Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with Reversine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	91.082, 57.717, 60.758
Unit cell angles	90.00, 94.32, 90.00

Refinement procedure

Resolution	26.810 - 1.500
R-factor	0.1694
Rwork	0.169
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvq
RMSD bond length	0.011
RMSD bond angle	1.022
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.055	0.433
Number of reflections	50245	2472
<I/σ(I)>	13.5
Completeness [%]	99.7	99.1
Redundancy	4.9	4.6
CC(1/2)		0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	HEPES, PEG 3350