26TH

Crystal structure of D-apionate oxidoisomerase from Aureimonas altamirensis in complex with NAD+(H), Zn2+, Mn2+, and cyclopropane-1,1-dicarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-04-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	71.102, 74.974, 103.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.210 - 1.550
R-factor	0.163
Rwork	0.162
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.011
RMSD bond angle	1.227
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.210	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.590	4.294
Rmeas	0.601	4.455
Number of reflections	81296	3990
<I/σ(I)>	12.9	2.8
Completeness [%]	100.0
Redundancy	27
CC(1/2)	0.988	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2 M Trimethylamine N-oxide dihydrate 0.1 M Tris pH 8.5 20% w/v Polyethylene glycol monomethyl ether 2,000