8X9D

Crystal structure of CO dehydrogenase mutant with increased affinity for electron mediators in high 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	112.045, 74.552, 71.309
Unit cell angles	90.00, 111.53, 90.00

Refinement procedure

Resolution	33.020 - 2.110
R-factor	0.1678
Rwork	0.165
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.063
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.080	0.033	0.478
Rmeas	0.095	0.038	0.563
Rpim	0.050	0.020	0.297
Total number of observations	106342
Number of reflections	31368	1612	1569
<I/σ(I)>	7.2
Completeness [%]	99.5	99	99.4
Redundancy	3.4	3.6	3.4
CC(1/2)	0.989	0.995	0.821

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, 25% (w/v) PEG 3,350.