5M8U

PCE reductive dehalogenase from S. multivorans in complex with 4-bromophenol

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	2015-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 41
Unit cell lengths	73.547, 73.547, 184.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.774 - 1.900
R-factor	0.1477
Rwork	0.146
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uqu
RMSD bond length	0.008
RMSD bond angle	0.911
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]	36.774	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.099	0.953
Number of reflections	76785
<I/σ(I)>	19.91	2.31
Completeness [%]	100.0	100
Redundancy	7.7	7.7
CC(1/2)	0.999	0.691

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