6PC9

Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6

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	P 21 21 21
Unit cell lengths	60.534, 76.711, 86.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.100 - 2.300
R-factor	0.1977
Rwork	0.195
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dsb
RMSD bond length	0.005
RMSD bond angle	0.763
Data reduction software	XDS
Data scaling software	Aimless (1.11.12)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.520	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.086	0.735
Rmeas	0.093	0.797
Rpim	0.035	0.306
Number of reflections	18356	1730
<I/σ(I)>	18.1
Completeness [%]	99.6	96.7
Redundancy	13.2	12.3
CC(1/2)	0.999	0.891

Crystallization Conditions

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