7XDN

Tunnel-redesigned O2-tolerant CO dehydrogenase for removal of CO in real flue gas (ChCODH2 A559H mutant in anaerobic condition)

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	2022-02-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	111.859, 76.026, 71.613
Unit cell angles	90.00, 111.59, 90.00

Refinement procedure

Resolution	35.190 - 1.800
R-factor	0.1661
Rwork	0.164
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1su7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.091	0.048	0.647
Rmeas	0.099	0.052	0.700
Rpim	0.038	0.019	0.267
Total number of observations	352221
Number of reflections	51563	2639	2611
<I/σ(I)>	5.7
Completeness [%]	99.9	99.4	100
Redundancy	6.8	7.2	6.6
CC(1/2)		0.997	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	0.1 M HEPES/NaOH pH 7.5, 200 mM MgCl2, 25% (w/v) polyethylene glycol 3350