6W0Z

Structure of KHK in complex with compound 8 (2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-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	2015-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	82.415, 82.883, 137.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.950 - 2.300
R-factor	0.181
Rwork	0.180
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wbm
RMSD bond length	0.010
RMSD bond angle	1.140
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.880	2.820
High resolution limit [Å]	2.300	2.300
Number of reflections	42239	18963
<I/σ(I)>	13.9
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.998	0.903

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