8XXD

TtCS-citrate-CoA complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	109.560, 109.560, 265.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.630 - 2.320
R-factor	0.19076
Rwork	0.188
R-free	0.24278
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.471
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.630	2.380
High resolution limit [Å]	2.320	2.320
Rmerge	0.182	1.366
Rmeas	0.190
Rpim		0.383
Number of reflections	70755	5145
<I/σ(I)>	14.9	3.4
Completeness [%]	99.9
Redundancy	25
CC(1/2)	0.998	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	2.2M Ammonium sulfate, 0.1 M BIS-TRIS pH 6.5