5CEO

DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile

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	2012-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	57.820, 39.040, 62.790
Unit cell angles	90.00, 107.37, 90.00

Refinement procedure

Resolution	35.640 - 2.280
R-factor	0.1902
Rwork	0.187
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	BUSTER-TNT (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.041	39.041	2.400
High resolution limit [Å]	2.280	7.210	2.280
Rmerge		0.042	0.643
Rmeas	0.094	0.050	0.762
Rpim	0.050	0.027	0.403
Total number of observations	39517	1213	5662
Number of reflections	11797
<I/σ(I)>	9.3	23.3	1.9
Completeness [%]	95.4	92.7	93.5
Redundancy	3.3	3.1	3.4

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