6N77

Structure of the human JAK1 kinase domain with compound 15

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	2017-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9282
Spacegroup name	P 1 21 1
Unit cell lengths	43.120, 175.540, 45.680
Unit cell angles	90.00, 94.11, 90.00

Refinement procedure

Resolution	45.560 - 1.640
R-factor	0.253
Rwork	0.252
R-free	0.28200
RMSD bond length	0.010
RMSD bond angle	0.950
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]	45.560	1.680
High resolution limit [Å]	1.640	1.640
Rmerge		0.106
Number of reflections	80933	5956
<I/σ(I)>	6.4	1.5
Completeness [%]	98.2	97.7
Redundancy	3.4	3.6
CC(1/2)	0.985	0.507

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