26JC

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

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	2025-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.28
Spacegroup name	P 21 21 21
Unit cell lengths	71.188, 75.638, 104.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.430 - 1.610
R-factor	0.157
Rwork	0.156
R-free	0.18040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.014
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASES
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.430	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.731	2.634
Rmeas	0.751	2.693
Number of reflections	73588	3588
<I/σ(I)>	17.5
Completeness [%]	99.9	99.9
Redundancy	23.6	23.6
CC(1/2)	0.804	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2 M Ammonium acetate 0.1 M BIS-Tris pH 6.5 25% w/v Polyethlene glycol 3,350