6PLI

Crystal Structure of EcDsbA in a complex with purified oxadiazole 11

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	2018-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	C 1 2 1
Unit cell lengths	117.745, 64.286, 74.444
Unit cell angles	90.00, 125.91, 90.00

Refinement procedure

Resolution	34.690 - 1.930
R-factor	0.1993
Rwork	0.198
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.009
RMSD bond angle	0.739
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.690	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.072	0.691
Rmeas	0.086	0.817
Rpim	0.046	0.433
Number of reflections	33581	1957
<I/σ(I)>	11
Completeness [%]	98.9	85.6
Redundancy	6.8	6.2
CC(1/2)	0.998	0.878

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