4UR2

Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with iodide

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	2013-11-11
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 41
Unit cell lengths	73.243, 73.243, 184.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.047 - 2.096
R-factor	0.1442
Rwork	0.142
R-free	0.18590
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.009
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.240
Number of reflections	56502
<I/σ(I)>	17.6	2.3
Completeness [%]	99.8	98.2
Redundancy	27.3	26.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8		VAPOUR DIFFUSION UNDER ANAEROBIC CONDITIONS (95% N2 / 5% H2), 50 MM TRIS-HCL PH 8.0, 15% PEG 3350, 0.2 M NAMALONATE, 2% BENZAMIDINE