8DG0

Crystal Structure of EcDsbA in a complex with Urea

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	2020-08-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	C 1 2 1
Unit cell lengths	116.341, 64.324, 75.346
Unit cell angles	90.00, 125.32, 90.00

Refinement procedure

Resolution	47.460 - 2.500
R-factor	0.2051
Rwork	0.202
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.008
RMSD bond angle	0.926
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]	48.850	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.099	1.497
Rmeas	0.117
Rpim	0.061	0.869
Number of reflections	17916	1847
<I/σ(I)>	13.6	1.9
Completeness [%]	100.0	100
Redundancy	7	7.1
CC(1/2)	0.998	0.800

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