6D2I

JAK2 Pseudokinase V617F in complex with AT9283

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.984
Spacegroup name	P 21 21 21
Unit cell lengths	63.905, 91.131, 113.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.264 - 3.192
R-factor	0.2718
Rwork	0.271
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l00
RMSD bond length	0.002
RMSD bond angle	0.506
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.350	3.410
High resolution limit [Å]	3.190	3.190
Rmerge	0.138	0.712
Rmeas	0.167	0.860
Rpim	0.092	0.473
Number of reflections	11293	1904
<I/σ(I)>	8.9	2.1
Completeness [%]	98.2	93.7
Redundancy	5.6	5.6
CC(1/2)	0.995	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1M Tris pH 8, 0.1M MgAcetate and 24% w/v PEG4000