9TOX

CO dehydrogenase 2 variant A559W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	111.310, 75.330, 71.590
Unit cell angles	90.00, 111.56, 90.00

Refinement procedure

Resolution	40.799 - 1.490
Rwork	0.175
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.048
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.123))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.770	1.580
High resolution limit [Å]	1.490	1.490
Number of reflections	175782	28446
<I/σ(I)>	9.81
Completeness [%]	99.4
Redundancy	3.41
CC(1/2)	0.998	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	PEG 2000MME