7RI3

Crystal structure of Albireti Toxin, a diphtheria toxin homolog, from Streptomyces albireticuli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97951
Spacegroup name	P 21 21 2
Unit cell lengths	106.950, 137.080, 203.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.800 - 2.690
R-factor	0.2048
Rwork	0.203
R-free	0.24770
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.782
Data reduction software	autoPROC (1.05)
Data scaling software	autoPROC (1.05)
Phasing software	CRANK2
Refinement software	PHENIX (1.19.1_4122+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	200.000	2.696
High resolution limit [Å]	2.687	2.687
Rmerge	0.189	1.435
Rmeas	0.196	1.486
Rpim	0.052	0.383
Number of reflections	83962	803
<I/σ(I)>	10.9
Completeness [%]	99.9	100
Redundancy	13.9	14.8
CC(1/2)	0.998	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	10 mM Tris-HCl pH 7.0, 200 mM calcium acetate hydrate, 20% PEG3000