5M91

PCE reductive dehalogenase from S. multivorans in complex with 2,6-dibromophenol

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	2014-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 41
Unit cell lengths	73.541, 73.541, 184.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.106 - 1.719
R-factor	0.1477
Rwork	0.146
R-free	0.17460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uqu
RMSD bond length	0.008
RMSD bond angle	0.964
Data reduction software	XDS (January 10, 2014)
Data scaling software	XDS (January 10, 2014)
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.200	1.781
High resolution limit [Å]	1.719	1.719
Rmerge	0.067	0.762
Number of reflections	103500
<I/σ(I)>	22.07	2.59
Completeness [%]	100.0	99
Redundancy	7.7	7.6
CC(1/2)	0.999	0.799

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