8X9H

Crystal structure of CO dehydrogenase mutant (F41C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-28
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.736380
Spacegroup name	C 1 2 1
Unit cell lengths	112.281, 75.390, 70.792
Unit cell angles	90.00, 111.18, 90.00

Refinement procedure

Resolution	37.700 - 2.200
R-factor	0.1437
Rwork	0.141
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.979
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.790	50.000	1.910
High resolution limit [Å]	1.800	5.360	1.800
Rmerge	0.042	0.042	0.072
Rmeas	0.055	0.055	0.094
Number of reflections	94544	3552	14667
<I/σ(I)>	15.37
Completeness [%]	94.3
Redundancy	2.14
CC(1/2)	0.995	0.993	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	PEG 3350, Magnesium chloride, Hepes/NaOH