6PD7

Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7

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	2018-07-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	C 1 2 1
Unit cell lengths	119.339, 48.822, 91.538
Unit cell angles	90.00, 117.03, 90.00

Refinement procedure

Resolution	43.190 - 1.920
R-factor	0.1896
Rwork	0.187
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dsb
RMSD bond length	0.010
RMSD bond angle	0.779
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]	43.190	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.076	0.583
Rmeas	0.090	0.695
Rpim	0.048	0.373
Number of reflections	35961	2265
<I/σ(I)>	13.1
Completeness [%]	99.6	94.1
Redundancy	6.8	6.1
CC(1/2)	0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	25-35 % PEG MME 2000, 100-300 mM KBr