8G0F

Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 5.5)

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	69.548, 69.471, 72.879
Unit cell angles	117.99, 93.87, 99.34

Refinement procedure

Resolution	36.310 - 2.250
R-factor	0.1937
Rwork	0.190
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.969
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]	46.780	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.074	0.727
Rmeas	0.088	0.869
Rpim	0.047	0.469
Total number of observations	182683	15664
Number of reflections	52984	4660
<I/σ(I)>	9.7	1.7
Completeness [%]	95.8
Redundancy	3.4	3.4
CC(1/2)	0.997	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	20% (w/v) PEG 2000 MME, 100 mM sodium citrate tribasic, 200 mM sodium malonate