7TSJ

Xenon-bound structure of carbon monoxide dehydrogenase (CODH) from Desulfovibrio vulgaris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-02
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	113.892, 100.870, 65.384
Unit cell angles	90.00, 124.88, 90.00

Refinement procedure

Resolution	46.720 - 2.100
R-factor	0.1689
Rwork	0.167
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b6v
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.720	46.720	2.230
High resolution limit [Å]	2.100	6.240	2.100
Rmerge	0.062	0.043	0.475
Rmeas	0.071	0.049	0.547
Total number of observations	134825
Number of reflections	34865	1320	5624
<I/σ(I)>	12.57	30.56	2.88
Completeness [%]	97.7	92.8	98
Redundancy	3.867	3.926	3.673
CC(1/2)	0.998	0.996	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	250 mM MgCl2, 16% (w/v) PEG 3350