9H3I

trans-aconitate decarboxylase Tad1- wild type

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-23
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	155.620, 164.690, 208.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.720 - 2.310
R-factor	0.2283
Rwork	0.227
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.792
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]	49.720	2.393
High resolution limit [Å]	2.310	2.310
Number of reflections	114347	10296
<I/σ(I)>	10.7
Completeness [%]	97.8
Redundancy	13.6
CC(1/2)	0.996	0.996

Crystallization Conditions

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