6VNY

Crystal structure of TYK2 kinase with compound 10

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	2012-04-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.344, 73.106, 101.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.830 - 2.300
R-factor	0.1764
Rwork	0.174
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lxp
RMSD bond length	0.010
RMSD bond angle	1.110
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]	101.994	101.994	2.420
High resolution limit [Å]	2.298	7.270	2.300
Rmerge		0.028	0.320
Rmeas	0.089	0.032	0.411
Rpim	0.036	0.014	0.204
Total number of observations	74689	2406	7042
Number of reflections	12711	468	1825
<I/σ(I)>	17	41.4	4
Completeness [%]	99.9	99.5	100
Redundancy	5.9	5.1	3.9

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