9Y0O

Crystal structure of Escherichia coli DsbA G149T mutant

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	2024-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	68.713, 79.535, 82.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.980 - 1.790
R-factor	0.1976
Rwork	0.196
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.027
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]	43.980	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.055	1.357
Rmeas	0.057	1.416
Rpim	0.016	0.395
Total number of observations	567964	28298
Number of reflections	42948	2306
<I/σ(I)>	19.1	1.4
Completeness [%]	99.5
Redundancy	13.2	12.3
CC(1/2)	1.000	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium sulphate, 30% w/v Polyethylene glycol 4,000