9H4E

trans-aconitate decarboxylase Tad1- wild type binding with glycerol

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	2022-10-14
Detector	DECTRIS EIGER2 R 4M
Wavelength(s)	0.8266
Spacegroup name	C 2 2 21
Unit cell lengths	153.670, 160.830, 209.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.810 - 2.350
R-factor	0.2284
Rwork	0.227
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.697
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]	48.810	2.435
High resolution limit [Å]	2.350	2.350
Number of reflections	1496624	145114
<I/σ(I)>	9.12
Completeness [%]	99.7
Redundancy	14
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	crystalized condition: 1.7 M ammonium sulfate 0.085 M HEPES pH 7.5, 1.7%(v/v) PEG 400, and 15%(v/v) glycerol.