8V6R

Crystal structure of EcThsA in complex with ADPR

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	39.520, 92.598, 139.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.670 - 2.140
R-factor	0.2065
Rwork	0.205
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.586
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18rc3_3805)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.660	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.099	0.969
Rmeas	0.111	1.091
Rpim	0.050	0.490
Number of reflections	29133	2281
<I/σ(I)>	9
Completeness [%]	99.8
Redundancy	4.5
CC(1/2)	0.998	0.667

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