9Y0P

Crystal structure of Escherichia coli DsbA C33A mutant in complex with a peptide derived from LptD - Binding mode I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	68.210, 79.335, 82.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.820 - 1.470
R-factor	0.1897
Rwork	0.189
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.794
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.820	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.077	1.102
Rmeas	0.083	1.187
Rpim	0.031	0.433
Total number of observations	559086	26040
Number of reflections	76833	3573
<I/σ(I)>	13.2	1.2
Completeness [%]	99.6
Redundancy	7.3	7.3
CC(1/2)	0.999	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Calcium acetate hydrate, 20% w/v Polyethylene glycol 3,350