5NAE

Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-2-oxo-6-[(1R)-1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl}propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	69.130, 52.390, 137.590
Unit cell angles	90.00, 104.74, 90.00

Refinement procedure

Resolution	66.530 - 1.760
R-factor	0.1785
Rwork	0.177
R-free	0.20560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.000	1.770
High resolution limit [Å]	1.760	1.760
Rmerge	0.057	0.713
Number of reflections	92637	964
<I/σ(I)>	12.6	2
Completeness [%]	98.0	96
Redundancy	3.3	3.4
CC(1/2)	0.998	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	20% glycerol, 14.4% PEG 8000, 0.08 M sodium cacodylate pH 6.5, 0.16 M calcium acetate or 20% glycerol, 16% PEG 8000, 0.08M sodium cacodylate pH 6.5, 0.16M magnesium acetate