7K7B

Crystal structure of diphtheria toxin from crystals obtained at pH 5.0

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	69.045, 69.162, 73.376
Unit cell angles	122.07, 93.65, 97.90

Refinement procedure

Resolution	36.610 - 2.050
R-factor	0.1996
Rwork	0.197
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ddt
RMSD bond length	0.009
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (dev_4000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.590	49.590	2.100
High resolution limit [Å]	2.050	9.830	2.050
Rmerge	0.062	0.028	0.792
Total number of observations	239575	2319	15573
Number of reflections	68617	625	4400
<I/σ(I)>	10	31.3	1.7
Completeness [%]	97.3	98.6	96.6
Redundancy	3.5	3.7	3.5
CC(1/2)	0.998	0.998	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	10% (w/v) PEG 10000, 0.1 M magnesium acetate, 0.1 M MES