5CEQ

DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	57.404, 39.223, 59.815
Unit cell angles	90.00, 104.80, 90.00

Refinement procedure

Resolution	35.740 - 1.911
R-factor	0.1712
Rwork	0.169
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	BUSTER-TNT (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.223	39.223	2.010
High resolution limit [Å]	1.911	6.040	1.910
Rmerge		0.026	0.455
Rmeas	0.127	0.034	0.605
Rpim	0.067	0.018	0.315
Total number of observations	70341	2278	10257
Number of reflections	19830
<I/σ(I)>	11.3	30.3	2.7
Completeness [%]	98.3	97.9	97.8
Redundancy	3.5	3.4	3.6

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