6N7D

Structure of the human JAK1 kinase domain with compound 54

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	2014-05-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	P 21 21 2
Unit cell lengths	169.990, 42.650, 44.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.880 - 1.780
R-factor	0.198
Rwork	0.196
R-free	0.23400
RMSD bond length	0.010
RMSD bond angle	1.010
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]	38.120	1.830
High resolution limit [Å]	1.780	1.780
Rmerge	0.057	0.628
Number of reflections	32216	2318
<I/σ(I)>	17.1	2.9
Completeness [%]	99.8	99.7
Redundancy	6.4	6.8
CC(1/2)	0.999	0.830

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