7K7E

Crystal structure of diphtheria toxin from crystals obtained at pH 7.0

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	2018-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	69.378, 69.641, 73.146
Unit cell angles	117.48, 93.25, 98.27

Refinement procedure

Resolution	32.721 - 2.300
R-factor	0.188
Rwork	0.185
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ddt
RMSD bond length	0.009
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14rc2_3195)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.740	46.740	2.370
High resolution limit [Å]	2.300	9.480	2.300
Rmerge	0.073	0.034	0.754
Total number of observations	183332	2760	16253
Number of reflections	51695	746	4456
<I/σ(I)>	9.7	28.3	1.8
Completeness [%]	97.7	97.8	97.3
Redundancy	3.5	3.7	3.6
CC(1/2)	0.997	0.998	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	10% (w/v) PEG 10000, 0.1 M magnesium acetate, 0.1 M HEPES