6VNV

Crystal structure of TYK2 kinase with compound 14

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 PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	35.873, 72.714, 98.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.490 - 2.150
R-factor	0.1885
Rwork	0.186
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lxp
RMSD bond length	0.010
RMSD bond angle	1.170
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]	98.465	98.465	2.270
High resolution limit [Å]	2.150	6.810	2.150
Rmerge		0.046	0.275
Rmeas	0.112	0.054	0.418
Rpim	0.047	0.022	0.250
Number of reflections	14330	541	1842
<I/σ(I)>	11.2	12.5	2.8
Completeness [%]	98.1	99.6	88.9
Redundancy	4.9	5.3	2.5

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