44CF

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

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)	1.889970
Spacegroup name	P 21 21 21
Unit cell lengths	71.485, 75.629, 104.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.520 - 2.050
R-factor	0.1687
Rwork	0.167
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.002
RMSD bond angle	0.529
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]	46.520	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.139	0.393
Rmeas	0.140	0.404
Number of reflections	36256	2739
<I/σ(I)>	31.4	15.6
Completeness [%]	99.9	99.5
Redundancy	24.3	19.4
CC(1/2)	0.996	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2 M Sodium malonate pH7.0 20% w/v Polyethylene glycol 3,350