7RN6

High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	107.338, 69.540, 50.733
Unit cell angles	90.00, 98.81, 90.00

Refinement procedure

Resolution	29.080 - 1.500
R-factor	0.19
Rwork	0.189
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ree
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.080	29.080	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.170	0.062	0.206
Rmeas	0.184	0.068	2.296
Rpim	0.070	0.026	0.990
Total number of observations		2549	13979
Number of reflections	114022	375	2765
<I/σ(I)>	7.4	22.9	0.8
Completeness [%]	99.0	97.7	94
Redundancy	6.7	6.8	5.1
CC(1/2)	0.993	0.994	0.369

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.8M Sodium Malonate pH 6.5