5M90

PCE reductive dehalogenase from S. multivorans in complex with 3,4,5-trifluorophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 41
Unit cell lengths	73.631, 73.631, 185.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.297 - 1.599
R-factor	0.144
Rwork	0.143
R-free	0.16670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uqu
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS (November 3, 2014)
Data scaling software	XDS (November 3, 2014)
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	1.656
High resolution limit [Å]	1.599	1.599
Rmerge	0.048	0.632
Number of reflections	129218
<I/σ(I)>	24.94	2.84
Completeness [%]	100.0	99
Redundancy	6.8	6.7
CC(1/2)	1.000	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	15 percent PEG 3350, 200 mM sodium malonate, 2 percent benzamidineHCl, and 50 mM TrisHCl, pH 7.5 under an atmosphere of 95 percent N2, 5 percent H2 and less than 10 ppm oxygen