6ONS

Crystal structure of Desulfovibrio vulgaris carbon monoxide dehydrogenase with the D-cluster ligating cysteines mutated to alanines, coexpressed with CooC, as-isolated

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	2018-10-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.7379
Spacegroup name	C 1 2 1
Unit cell lengths	110.544, 100.609, 65.343
Unit cell angles	90.00, 124.75, 90.00

Refinement procedure

Resolution	45.416 - 2.485
R-factor	0.2087
Rwork	0.207
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b6v
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.570
High resolution limit [Å]	2.480	5.340	2.480
Rmerge	0.183	0.131	0.598
Rmeas	0.219	0.155	0.783
Rpim	0.118	0.081	0.500
Total number of observations	113931
Number of reflections	38000	3949	3637
<I/σ(I)>	6.4
Completeness [%]	93.4	97.4	88.6
Redundancy	3	3.6	2
CC(1/2)		0.964	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	200-275 mM magnesium chloride, 14-20% v/v PEG3350