5X6Q

Crystal structure of Pseudomonas fluorescens KMO in complex with Ro 61-8048

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	68.537, 45.651, 76.707
Unit cell angles	90.00, 105.14, 90.00

Refinement procedure

Resolution	33.653 - 1.897
R-factor	0.1977
Rwork	0.196
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fn0
RMSD bond length	0.008
RMSD bond angle	1.181
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.653	1.930
High resolution limit [Å]	1.897	1.900
Rmerge	0.060	0.452
Rmeas	0.084	0.447
Rpim	0.047	0.241
Number of reflections	35769	1786
<I/σ(I)>	30.96	4.6
Completeness [%]	97.6	99.9
Redundancy	3.2	3.4
CC(1/2)		0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.08 M sodium cacodylate (pH 6.5), 0.16 M calcium acetate, 14.4% polyethylene glycol 8000, and 20% glycerol