9XB2

trans-Aconitate Decarboxylase Tad1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 2 2 21
Unit cell lengths	154.114, 160.008, 208.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.340 - 2.750
R-factor	0.1987
Rwork	0.196
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.959
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.848
High resolution limit [Å]	2.700	2.750
Rpim	0.047
Number of reflections	61389	4198
<I/σ(I)>	5.8
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.992	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	NaCl, BICINE (pH 9.0), PEG MME 550, and glycerol