8G0G

Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 4.5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	69.360, 69.399, 69.670
Unit cell angles	64.51, 76.51, 81.19

Refinement procedure

Resolution	37.000 - 2.100
R-factor	0.1921
Rwork	0.190
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.906
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]	49.570	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.068	0.650
Rmeas	0.081	0.776
Rpim	0.043	0.418
Total number of observations	217428	15203
Number of reflections	63799	4499
<I/σ(I)>	9.7	1.9
Completeness [%]	96.1
Redundancy	3.4	3.4
CC(1/2)	0.997	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	20% (w/v) PEG 4000, 100 mM sodium citrate