8EX2

Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with HTSA3

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	2018-02-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	92.169, 57.423, 60.523
Unit cell angles	90.00, 94.55, 90.00

Refinement procedure

Resolution	27.020 - 1.900
R-factor	0.1717
Rwork	0.169
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvq
RMSD bond length	0.012
RMSD bond angle	1.113
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]	27.020	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.087	0.629
Number of reflections	25094	1248
<I/σ(I)>	12.1
Completeness [%]	99.8	99.8
Redundancy	4.5	4.4
CC(1/2)		0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	HEPES, PEG 10K