8V6T

Crystal structure of EcThsB2

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	2021-02-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	72.931, 72.931, 217.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 1.980
R-factor	0.1836
Rwork	0.181
R-free	0.22620
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXD
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.132	1.271
Rmeas	0.133	1.283
Rpim	0.018	0.173
Number of reflections	41733	2767
<I/σ(I)>	35.5
Completeness [%]	99.7
Redundancy	52.5
CC(1/2)	1.000	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30% PEG Smear Broad, 10% ethylene glycol, 0.1 M potassium sodium tartrate tetrahydrate, 0.1 M sodium cacodylate pH 5.5