7K7D

Crystal structure of diphtheria toxin from crystals obtained at pH 6.0

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	69.439, 69.605, 73.122
Unit cell angles	117.90, 93.86, 97.93

Refinement procedure

Resolution	36.427 - 2.100
R-factor	0.2126
Rwork	0.210
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ddt
RMSD bond length	0.010
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.14rc3_3208)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.570	46.570	2.150
High resolution limit [Å]	2.100	9.850	2.100
Rmerge	0.057	0.029	0.696
Total number of observations	236012	2408	15588
Number of reflections	67346	661	4502
<I/σ(I)>	10.7	33.4	1.8
Completeness [%]	97.4	98.5	96.9
Redundancy	3.5	3.6	3.5
CC(1/2)	0.998	0.998	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	10% (w/v) PEG 10000, 0.1 M magnesium acetate, 0.1 M MES