6N79

Structure of the human JAK1 kinase domain with compound 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	44.830, 169.910, 42.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.830 - 2.270
R-factor	0.227
Rwork	0.224
R-free	0.27000
RMSD bond length	0.010
RMSD bond angle	1.120
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]	44.830	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.124	0.688
Number of reflections	15855	1134
<I/σ(I)>	9.7	2.4
Completeness [%]	99.9	100
Redundancy	6.2	6.6
CC(1/2)	0.993	0.799

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