5CEP

DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	57.618, 39.617, 62.423
Unit cell angles	90.00, 105.47, 90.00

Refinement procedure

Resolution	33.090 - 1.990
R-factor	0.1751
Rwork	0.172
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	BUSTER-TNT (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.620	39.620	2.090
High resolution limit [Å]	1.990	6.280	1.990
Rmerge	0.073	0.023	0.670
Rmeas	0.087	0.028	0.804
Rpim	0.047	0.015	0.437
Total number of observations	60175	1805	8678
Number of reflections	18040
<I/σ(I)>	12.4	33.1	2.4
Completeness [%]	95.5	91	95.8
Redundancy	3.3	3.1	3.3
CC(1/2)	0.997	0.999	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	292	0.2 M magnesium acetate, 20% PEG 3350, 0.1 M HEPES pH 7.7