5VO1

DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine)

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	2012-09-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.977408
Spacegroup name	P 1 21 1
Unit cell lengths	57.284, 39.823, 61.702
Unit cell angles	90.00, 105.30, 90.00

Refinement procedure

Resolution	47.170 - 2.450
R-factor	0.1703
Rwork	0.166
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cen
RMSD bond length	0.009
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.174	47.174	2.580
High resolution limit [Å]	2.446	7.730	2.450
Rmerge		0.018	0.376
Rmeas	0.123	0.025	0.511
Rpim	0.064	0.013	0.264
Number of reflections	10145
<I/σ(I)>	12.2	39.1	2.1
Completeness [%]	99.8	99.6	100
Redundancy	3.6	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	293	20% PEG 3350, 0.2 M Mg Acetate, 0.1 M Hepes pH 7.7