6PGJ

Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7)

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	117.608, 64.827, 74.131
Unit cell angles	90.00, 125.93, 90.00

Refinement procedure

Resolution	34.690 - 1.900
R-factor	0.1935
Rwork	0.193
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.008
RMSD bond angle	0.820
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]	34.890	1.940
High resolution limit [Å]	1.840	1.890
Rmerge	0.048	0.614
Rmeas	0.064	0.817
Rpim	0.043	0.533
Number of reflections	35352	2145
<I/σ(I)>	10.5	1.2
Completeness [%]	98.3	94.3
Redundancy	4.1	4
CC(1/2)	0.999	0.768

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