7Q7L

JAK2 in complex with 4-(2-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	2016-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97296
Spacegroup name	C 2 2 21
Unit cell lengths	93.290, 100.980, 67.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.490 - 1.970
R-factor	0.1718
Rwork	0.171
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.000	1.980
High resolution limit [Å]	1.970	1.970
Rmeas	0.078	0.973
Number of reflections	22924	213
<I/σ(I)>	16.7	2
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	0.999	0.849

Crystallization Conditions

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