5MAA

PCE reductive dehalogenase from S. multivorans in complex with 3-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	2016-10-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 41
Unit cell lengths	73.835, 73.835, 185.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.384 - 1.686
R-factor	0.1477
Rwork	0.147
R-free	0.16720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uqu
RMSD bond length	0.007
RMSD bond angle	0.936
Data reduction software	XDS (May 1, 2016 BUILT=20160627)
Data scaling software	XDS (May 1, 2016 BUILT=20160627)
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.400	1.746
High resolution limit [Å]	1.686	1.686
Rmerge	0.092	1.218
Number of reflections	110984
<I/σ(I)>	21.59	2.04
Completeness [%]	100.0	99
Redundancy	13.8	13.1
CC(1/2)	0.999	0.727

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