6W0X

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

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	2019-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	82.790, 85.820, 137.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.940 - 2.380
R-factor	0.187
Rwork	0.186
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wbm
RMSD bond length	0.010
RMSD bond angle	1.110
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.960	2.390
High resolution limit [Å]	2.100	2.380
Number of reflections	58088	400
<I/σ(I)>	19.7
Completeness [%]	93.6
Redundancy	6.5
CC(1/2)	0.999	0.791

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