7K7C

Crystal structure of diphtheria toxin from crystals obtained at 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	2018-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	69.546, 69.666, 73.398
Unit cell angles	117.57, 93.48, 98.11

Refinement procedure

Resolution	35.025 - 2.050
R-factor	0.1859
Rwork	0.183
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ddt
RMSD bond length	0.009
RMSD bond angle	0.905
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14rc3_3208)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.770	46.770	2.090
High resolution limit [Å]	2.050	10.040	2.050
Rmerge	0.066	0.032	0.798
Total number of observations	253521	2199	16000
Number of reflections	72784	583	4512
<I/σ(I)>	9.8	30.9	1.7
Completeness [%]	96.9	92	96.8
Redundancy	3.5	3.8	3.5
CC(1/2)	0.998	0.998	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	10% (w/v) PEG 10000, 0.1 M magnesium acetate, 0.1 M MES