8X9G

Crystal structure of CO dehydrogenase mutant in complex with BV

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	112.613, 75.437, 72.176
Unit cell angles	90.00, 111.85, 90.00

Refinement procedure

Resolution	35.320 - 3.110
R-factor	0.2314
Rwork	0.229
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.712
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	3.150
High resolution limit [Å]	3.100	8.400	3.100
Rmerge	0.148	0.059	0.443
Rmeas	0.165	0.066	0.498
Rpim	0.072	0.028	0.221
Total number of observations	51029
Number of reflections	10065	524	505
<I/σ(I)>	5.7
Completeness [%]	98.8	98.5	98.1
Redundancy	5.1	5.4	4.7
CC(1/2)	0.974	0.995	0.873

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