7LHP

Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate

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	2015-03-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	118.211, 63.803, 74.767
Unit cell angles	90.00, 125.70, 90.00

Refinement procedure

Resolution	37.320 - 1.900
R-factor	0.1815
Rwork	0.179
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.007
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.068	0.871
Rmeas	0.078	0.990
Rpim	0.038	0.484
Number of reflections	35727	5181
<I/σ(I)>	14
Completeness [%]	100.0
Redundancy	4.2
CC(1/2)	0.999	0.678

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