7UBX

Structure of a pore forming fragment of Clostridium difficile toxin A in complex with VHH AA6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	54.018, 85.995, 109.339
Unit cell angles	90.00, 91.45, 90.00

Refinement procedure

Resolution	54.650 - 1.810
R-factor	0.2141
Rwork	0.213
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7u1z 5m2j
RMSD bond length	0.007
RMSD bond angle	0.939
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.650	1.880
High resolution limit [Å]	1.810	1.810
Number of reflections	88827	8321
<I/σ(I)>	11.85
Completeness [%]	98.0
Redundancy	3.4
CC(1/2)	0.998	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.1 M Bis-Tris, pH 5.7, 15% PEG 3350