4J36

Cocrystal Structure of kynurenine 3-monooxygenase in complex with UPF 648 inhibitor(KMO-394UPF)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0725
Spacegroup name	P 1 21 1
Unit cell lengths	72.970, 89.810, 82.800
Unit cell angles	90.00, 110.60, 90.00

Refinement procedure

Resolution	58.677 - 2.130
R-factor	0.1999
Rwork	0.198
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.785
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall
Low resolution limit [Å]	58.700
High resolution limit [Å]	2.100
Number of reflections	55595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	Crystals were grown by mixing 200 nl of protein (buffer A) with 200 nl of a reservoir solution containing 0.1 M imidazole, pH 7.8, and 11 % w/v polyethylene glycol 8K. The UPF complex (KMO-393-UPF) was obtained as described above. However, prior to setting the trays the protein was pre-incubated with 1 mM UPF for ~30 minutes. All trays were incubated at 277 K, with crystals forming over a period of ~72 h , VAPOR DIFFUSION, SITTING DROP