7Q7I

JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97242
Spacegroup name	C 2 2 21
Unit cell lengths	93.538, 101.593, 68.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.800 - 1.780
R-factor	0.189
Rwork	0.187
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.540	1.830
High resolution limit [Å]	1.780	1.780
Rmeas	0.121	2.005
Number of reflections	30985	2234
<I/σ(I)>	10.6	1
Completeness [%]	98.3	97
Redundancy	6.5	6.5
CC(1/2)	0.998	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.46-1.60 M trisodium citrate (untitrated)