5NAG

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979163
Spacegroup name	P 1 21 1
Unit cell lengths	69.672, 52.953, 135.542
Unit cell angles	90.00, 103.60, 90.00

Refinement procedure

Resolution	49.130 - 1.680
R-factor	0.17
Rwork	0.169
R-free	0.19770
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.052	0.634
Number of reflections	108786	10114
<I/σ(I)>	12.9	1.6
Completeness [%]	99.1	94.5
Redundancy	3.3	2.7
CC(1/2)	0.999	0.621

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