7Q7W

JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol

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	2016-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	93.100, 100.640, 67.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.320 - 1.850
R-factor	0.181
Rwork	0.179
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.000	1.880
High resolution limit [Å]	1.850	1.850
Rmeas	0.138	0.921
Number of reflections	27392	1344
<I/σ(I)>	9.4	2.3
Completeness [%]	99.8	99.2
Redundancy	6.6	6.8
CC(1/2)	0.997	0.416

Crystallization Conditions

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