8CXE

Crystal Structure of EcDsbA in a complex with 1H-imidazole

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	2019-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	115.825, 64.822, 75.075
Unit cell angles	90.00, 125.75, 90.00

Refinement procedure

Resolution	33.080 - 1.470
R-factor	0.1743
Rwork	0.174
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.006
RMSD bond angle	0.797
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]	49.000	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.040	0.738
Rmeas	0.048	0.738
Rpim	0.025	0.876
Number of reflections	76352	345
<I/σ(I)>	15.8	1.5
Completeness [%]	99.6	92.4
Redundancy	6.9	6.7
CC(1/2)	1.000	0.735

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