9H4G

trans-aconitate decarboxylase Tad1-R360A binding with trans-aconitate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-16
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9763
Spacegroup name	P 43 2 2
Unit cell lengths	156.589, 156.589, 211.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.740 - 3.130
R-factor	0.2309
Rwork	0.230
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.541
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.740	3.242
High resolution limit [Å]	3.130	3.130
Number of reflections	45044	45043
<I/σ(I)>	9.24
Completeness [%]	95.6
Redundancy	2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	magnesium formate.