7ERR

Tunnel-redesigned O2-tolerant CO dehydrogenase for removal of CO in real flue gas (Aerobic ChCODH2 A559W mutant)

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	2020-10-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	112.144, 75.137, 70.785
Unit cell angles	90.00, 111.20, 90.00

Refinement procedure

Resolution	40.720 - 2.260
R-factor	0.1468
Rwork	0.144
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1su7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.260	6.130	2.260
Rmerge	0.100	0.044	0.513
Rmeas	0.118	0.052	0.612
Rpim	0.063	0.027	0.331
Total number of observations	86418
Number of reflections	25635	1325	1213
<I/σ(I)>	5.5
Completeness [%]	99.4	99.5	95.2
Redundancy	3.4	3.7	3.1
CC(1/2)		0.997	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.1 M HEPES/NaOH pH 7.0, 50 mM MgCl2, 25 % (w/v) polyethyleneglycol 3350