9GAI

3-methylbenzoyl-CoA reductase from Thauera chlorobenzoica (MbdONPQ)

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	2019-12-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	146.520, 203.160, 235.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.660 - 1.900
R-factor	0.1756
Rwork	0.174
R-free	0.20080
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.408
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
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	0.104	0.035	1.404
Rmeas	0.113	0.038	1.511
Number of reflections	546710	2355	77183
<I/σ(I)>	14.46
Completeness [%]	99.9
Redundancy	7.1
CC(1/2)	0.999	0.999	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG426 HEPES ph 7.5, KCl, ADP