8V6Q

Crystal structure of EcThsA in ligand-free state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	40.036, 93.541, 140.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 2.620
R-factor	0.2427
Rwork	0.241
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.529
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.850	2.740
High resolution limit [Å]	2.620	2.620
Rmerge	0.143	1.501
Rmeas	0.015	1.625
Rpim	0.059	0.615
Number of reflections	16538	1912
<I/σ(I)>	11
Completeness [%]	99.6
Redundancy	6.6
CC(1/2)	0.997	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14-24% w/v PEG 1000, 0.2 M Lithium sulfate and 0.1 M phosphate-citrate buffer pH 3.8-4.2