6N7B

Structure of the human JAK1 kinase domain with compound 38

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	P 21 21 2
Unit cell lengths	170.285, 42.788, 44.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.140 - 1.810
R-factor	0.222
Rwork	0.220
R-free	0.26400
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.140	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.124	1.088
Number of reflections	30527	1738
<I/σ(I)>	5.5	1.1
Completeness [%]	98.8	97.1
Redundancy	1.9	1.9
CC(1/2)	0.982	0.262

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.1 M MES pH 5-6 and 25-35% PEG 6000