6XSP

Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-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	2016-12-06
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	117.080, 63.820, 74.370
Unit cell angles	90.00, 125.73, 90.00

Refinement procedure

Resolution	31.910 - 2.300
R-factor	0.1946
Rwork	0.192
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.009
RMSD bond angle	0.956
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.910	31.910	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.062	0.030	0.273
Rmeas	0.072	0.036	0.314
Rpim	0.035	0.019	0.154
Total number of observations	80257	1227	8002
Number of reflections	19927	354	1977
<I/σ(I)>	13.8	27.8	4.6
Completeness [%]	99.9	97	100
Redundancy	4	3.5	4
CC(1/2)	0.997	0.995	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate