7RB4

Crystal structure of Peptono Toxin, a diphtheria toxin homolog, from Seinonella peptonophila

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	2019-02-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	2.0
Spacegroup name	P 21 21 21
Unit cell lengths	77.653, 82.456, 91.815
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.290 - 2.190
R-factor	0.2024
Rwork	0.201
R-free	0.22430
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.488
Data reduction software	autoPROC (1.05)
Data scaling software	autoPROC (1.05)
Phasing software	PHENIX (1.19.1_4122+SVN)
Refinement software	PHENIX (1.19.1_4122+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.291	2.192
High resolution limit [Å]	2.185	2.185
Rmerge	0.118	0.587
Rmeas	0.124	0.690
Rpim	0.047	0.353
Number of reflections	28929	168
<I/σ(I)>	16.4
Completeness [%]	92.7	54
Redundancy	11.5	3.3
CC(1/2)	0.996	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1 uL SPT (15.8 mg/mL in 20 mM Tris pH 8.0, 150 mM NaCl) and 1 uL mother liquor (100 mM potassium iodide, 22% PEG3350) dehydrated over 200 uL of mother liquor