6AAH

Crystal structure of JAK1 in complex with peficitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	42.467, 85.584, 169.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.720 - 1.830
R-factor	0.22519
Rwork	0.224
R-free	0.25502
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.720	1.878
High resolution limit [Å]	1.830	1.830
Rmerge	0.061	0.437
Number of reflections	53035
<I/σ(I)>	13.59
Completeness [%]	95.5	88.2
Redundancy	4.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	buffer, salt, precipitant