8ZHY

Magnesium substituted Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with CO2.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-23
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	86.729, 93.776, 166.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.001 - 2.700
Rwork	0.283
R-free	0.33030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.220	9.730
High resolution limit [Å]	2.700	2.700
Rmerge	0.100	0.640
Rmeas	0.250	0.685
Rpim	0.094	0.241
Number of reflections	42297	4389
<I/σ(I)>	6.2	2.6
Completeness [%]	99.6	100
Redundancy	6.7
CC(1/2)	0.969	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	4% v/v TacsimateTM pH 6.0 12% w/v Polyethylene glycol 3,350