9Y0N

Crystal structure of Escherichia coli DsbA G149K 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	68.887, 79.301, 82.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.980 - 2.000
R-factor	0.2051
Rwork	0.203
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.877
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	2.060
High resolution limit [Å]	2.000	2.000
Rmerge	0.050	0.857
Rmeas	0.053	0.921
Rpim	0.019	0.330
Total number of observations	230162	15688
Number of reflections	30917	2138
<I/σ(I)>	16.1	1.7
Completeness [%]	99.5
Redundancy	7.4	7.3
CC(1/2)	1.000	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.1 M Sodium acetate trihydrate pH 4.6, 2.0M sodium chloride