6N7A

Structure of the human JAK1 kinase domain with compound 39

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	2016-05-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	42.720, 173.230, 45.060
Unit cell angles	90.00, 94.17, 90.00

Refinement procedure

Resolution	86.620 - 1.330
R-factor	0.192
Rwork	0.192
R-free	0.20700
RMSD bond length	0.010
RMSD bond angle	1.030
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]	173.230	1.360
High resolution limit [Å]	1.330	1.330
Rmerge	0.054	0.666
Number of reflections	146507	28414
<I/σ(I)>	8.8	1.3
Completeness [%]	98.4	94.5
Redundancy	3.3	2.7
CC(1/2)	0.998	0.513

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