8X9E

Crystal structure of CO dehydrogenase mutant with increased affinity for electron mediators in low PEG concentration

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	112.083, 75.088, 71.140
Unit cell angles	90.00, 111.39, 90.00

Refinement procedure

Resolution	35.220 - 2.500
R-factor	0.1791
Rwork	0.177
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.145
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.099	0.032	0.474
Rmeas	0.115	0.037	0.556
Rpim	0.058	0.019	0.285
Total number of observations	71132
Number of reflections	18938	988	884
<I/σ(I)>	4.3
Completeness [%]	99.3	99.7	92.8
Redundancy	3.8	4	3.4
CC(1/2)	0.995	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M HEPES/NaOH pH 7.5, 200 mM MgCl2, and 25% (w/v) PEG 3,350.