5NAH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.965
Spacegroup name	P 1 21 1
Unit cell lengths	69.870, 51.980, 136.020
Unit cell angles	90.00, 103.67, 90.00

Refinement procedure

Resolution	44.050 - 1.750
R-factor	0.1767
Rwork	0.176
R-free	0.20330
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.960
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]	49.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.051	0.772
Number of reflections	95918	9341
<I/σ(I)>	13.4	1.5
Completeness [%]	99.8	99.7
Redundancy	3.4	3.3
CC(1/2)	0.999	0.611

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