9H4H

trans-aconitate decarboxylase Tad1_S320A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 43 2 2
Unit cell lengths	109.469, 109.469, 205.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.960 - 2.090
R-factor	0.1899
Rwork	0.189
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.865
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]	48.960	2.165
High resolution limit [Å]	2.090	2.090
Number of reflections	74530	74530
<I/σ(I)>	22.47
Completeness [%]	100.0
Redundancy	26.5
CC(1/2)	0.996	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	10% PEG_6000, 5% MPD, 0.1M HEPES, pH 7.5