6PBI

Crystal Structure of EcDsbA in a complex with purified 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	2018-06-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	117.734, 64.624, 74.404
Unit cell angles	90.00, 125.78, 90.00

Refinement procedure

Resolution	34.790 - 1.900
R-factor	0.1924
Rwork	0.191
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dsb
RMSD bond length	0.007
RMSD bond angle	0.798
Data reduction software	XDS
Data scaling software	Aimless (1.11.12)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.790	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.040	0.593
Rmeas	0.054	0.789
Rpim	0.036	0.517
Number of reflections	35587	2191
<I/σ(I)>	17.1	1.9
Completeness [%]	99.2	96
Redundancy	4.1	4
CC(1/2)	0.999	0.753

Crystallization Conditions

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