6W0Y

Structure of KHK in complex with compound 6 (2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid)

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	2014-08-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	81.972, 83.556, 137.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.570 - 2.540
R-factor	0.181
Rwork	0.180
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wbm
RMSD bond length	0.010
RMSD bond angle	1.150
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.560	3.110
High resolution limit [Å]	2.540	2.540
Number of reflections	31606	14038
<I/σ(I)>	18
Completeness [%]	99.2
Redundancy	6.1
CC(1/2)	0.998	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	17-20% PEG8000, 100 mM sodium citrate, pH 4.4-4.7, 0.2 M ammonium sulfate