8ZIN

Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 2,4-dihydroxybenzoate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-23
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	86.295, 93.632, 165.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.934 - 2.500
Rwork	0.253
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.934	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.162	0.699
Rmeas	0.174	0.751
Number of reflections	47089	4554
<I/σ(I)>	9	2.6
Completeness [%]	99.8
Redundancy	7.1
CC(1/2)	0.996	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	0.1 M Sodium malonate pH 6.0 12% w/v Polyethylene glycol 3,350