7O4W

Crystal structure of diphtheria toxin mutant CRM197 with a disulphide bond replaced by a Cys-Acetone-Cys bridge

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 31 1 2
Unit cell lengths	97.996, 97.996, 98.267
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.998 - 2.030
R-factor	0.205820694042
Rwork	0.204
R-free	0.23713
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ae0
RMSD bond length	0.020
RMSD bond angle	1.211
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.103
High resolution limit [Å]	2.030	2.030
Rmerge	0.051	1.225
Number of reflections	35072	3440
<I/σ(I)>	26.22	2.11
Completeness [%]	100.0
Redundancy	11.2
CC(1/2)	0.999	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291.15	0.1 M sodium cacodylate, 0.2 M magnesium acetate, 20% w/v PEG 8000