5OBP

PCE reductive dehalogenase from S. multivorans with 6-hydroxybenzimidazolyl norcobamide cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91841
Spacegroup name	P 41
Unit cell lengths	73.565, 73.565, 184.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.074 - 1.593
R-factor	0.1536
Rwork	0.152
R-free	0.17660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uqu
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	XDS (Nov 1, 2016)
Phasing software	PHENIX ((1.11.1_2575))
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.074	1.650
High resolution limit [Å]	1.593	1.593
Rmerge	0.114	0.931
Rpim	0.033	0.270
Number of reflections	129361	12146
<I/σ(I)>	14.92	1.92
Completeness [%]	99.3	93.44
Redundancy	13.2	12.6
CC(1/2)	0.999	0.802

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