8X9F

Crystal structure of CO dehydrogenase mutant in complex with EV

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	112.251, 74.783, 71.214
Unit cell angles	90.00, 111.18, 90.00

Refinement procedure

Resolution	28.050 - 2.480
R-factor	0.2457
Rwork	0.245
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.628
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]	30.000	30.000	2.540
High resolution limit [Å]	2.480	6.760	2.500
Rmerge	0.114	0.053	0.439
Rmeas	0.134	0.061	0.514
Rpim	0.069	0.031	0.264
Number of reflections	19005	993	909
<I/σ(I)>	4.1
Completeness [%]	98.0	98.9	98.9
Redundancy	3.6	3.7	3.7
CC(1/2)	0.986	0.994	0.809

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) polyethylene glycol 3,350