9G87

3-methylbenzoyl-CoA reductase from Thauera chlorobenzoica (subunits MbdON )

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	149.630, 149.630, 97.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.980 - 1.900
R-factor	0.1547
Rwork	0.153
R-free	0.17710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.847
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.900	12.000	1.900
Rmerge	0.056	0.024	1.033
Rmeas	0.060	0.026	1.117
Number of reflections	97582	409	13637
<I/σ(I)>	19.94
Completeness [%]	99.7
Redundancy	7.5
CC(1/2)	1.000	1.000	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEP426, HEPES pH 7.5, 5 mM benzoyl-CoA