6G3C

Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 1
Unit cell lengths	46.310, 56.270, 61.130
Unit cell angles	90.01, 101.44, 108.44

Refinement procedure

Resolution	42.960 - 1.600
R-factor	0.196
Rwork	0.195
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvr
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.261	53.261	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.063	0.024	0.590
Rmeas	0.090	0.035	0.834
Number of reflections	71269	807	5205
<I/σ(I)>	7.27	23.6	1.32
Completeness [%]	94.3	95.3	93.3
Redundancy	1.795	1.975	1.841
CC(1/2)	0.996	0.997	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	24% PEG4000, 0.1M Magnesium Acetate, 0.1M Tris