8DG1

Crystal Structure of EcDsbA in a complex with DMSO

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	2020-08-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	C 1 2 1
Unit cell lengths	117.214, 63.205, 74.848
Unit cell angles	90.00, 125.25, 90.00

Refinement procedure

Resolution	47.860 - 1.950
R-factor	0.1914
Rwork	0.190
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.008
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.230	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.059	1.183
Rmeas	0.069
Rpim	0.036	0.693
Number of reflections	32730	2296
<I/σ(I)>	15.2	2
Completeness [%]	100.0	100
Redundancy	7	6.8
CC(1/2)	0.999	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293.15	11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2