6PG2

Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	117.674, 63.912, 74.455
Unit cell angles	90.00, 125.69, 90.00

Refinement procedure

Resolution	34.720 - 1.910
R-factor	0.1856
Rwork	0.184
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.007
RMSD bond angle	0.771
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.720	1.950
High resolution limit [Å]	1.910	1.910
Rmerge	0.038	0.559
Rmeas	0.051	0.757
Rpim	0.034	0.508
Number of reflections	34984	2339
<I/σ(I)>	13.5	1.5
Completeness [%]	99.6	99
Redundancy	4.1	4.1
CC(1/2)	0.999	0.781

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