6VNX

Crystal structure of TYK2 kinase with compound 19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.406, 73.559, 103.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.910 - 2.180
R-factor	0.1963
Rwork	0.194
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lxp
RMSD bond length	0.010
RMSD bond angle	1.140
Data scaling software	SCALA (3.3.16)
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	103.825	103.825	2.300
High resolution limit [Å]	2.179	6.890	2.180
Rmerge		0.039	0.284
Rmeas	0.108	0.047	0.374
Rpim	0.045	0.021	0.178
Total number of observations	78551	2970	6365
Number of reflections	14813	565	1870
<I/σ(I)>	12.7	32.2	3.1
Completeness [%]	97.3	99.6	86
Redundancy	5.3	5.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	298	0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350