8G8X

X-ray co-crystal structure of compound 27 in with complex JAK2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	36.650, 172.560, 52.480
Unit cell angles	90.00, 110.60, 90.00

Refinement procedure

Resolution	42.730 - 1.970
R-factor	0.19655
Rwork	0.195
R-free	0.23569
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iok
RMSD bond length	0.013
RMSD bond angle	1.876
Data reduction software	xia2
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.140	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.122	1.167
Rpim	0.049	0.465
Number of reflections	42978	3082
<I/σ(I)>	12.2	1.7
Completeness [%]	100.0
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350, ammonium acetate, HEPES