6VNS

Crystal structure of TYK2 kinase with compound 13

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	2012-11-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.431, 73.126, 102.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.560 - 2.090
R-factor	0.1877
Rwork	0.185
R-free	0.23130
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]	102.681	102.681	2.200
High resolution limit [Å]	2.086	6.600	2.090
Rmerge		0.021	0.232
Rmeas	0.071	0.025	0.356
Rpim	0.029	0.010	0.197
Total number of observations	89814	3483	7339
Number of reflections	16716	624	2397
<I/σ(I)>	23.1	68	3.6
Completeness [%]	98.0	99.3	98.3
Redundancy	5.4	5.6	3.1

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