7L76

Crystal Structure of EcDsbA in a complex with 2-(6-Phenylbenzofuran-3-yl)acetic acid

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	2014-06-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	117.513, 64.031, 74.704
Unit cell angles	90.00, 125.82, 90.00

Refinement procedure

Resolution	37.280 - 1.830
R-factor	0.1838
Rwork	0.182
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.018
RMSD bond angle	1.381
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	1.930
High resolution limit [Å]	1.830	1.830
Rmerge	0.051	0.659
Rmeas	0.059	0.757
Rpim	0.028	0.368
Number of reflections	39774	5741
<I/σ(I)>	16.3	2.2
Completeness [%]	100.0	100
Redundancy	4.2	4.2

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