5MA1

PCE reductive dehalogenase from S. multivorans in complex with 2,4,6-trichlorophenol

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	2014-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.9
Spacegroup name	P 41
Unit cell lengths	73.461, 73.461, 179.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.730 - 2.498
R-factor	0.1571
Rwork	0.154
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uqu
RMSD bond length	0.011
RMSD bond angle	1.143
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]	46.400	2.588
High resolution limit [Å]	2.498	2.498
Rmerge	0.204	1.840
Number of reflections	32816
<I/σ(I)>	17.9	1.59
Completeness [%]	100.0	99.5
Redundancy	15	14.1
CC(1/2)	0.997	0.551

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