7LUI

Crystal structure of Vibrio cholerae DsbA in complex with bile salt taurocholate

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	2017-10-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95366
Spacegroup name	C 2 2 21
Unit cell lengths	62.832, 90.340, 63.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.170 - 1.740
R-factor	0.1734
Rwork	0.172
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dvc
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.170	45.170	1.770
High resolution limit [Å]	1.740	9.030	1.740
Rmerge	0.057	0.023	0.373
Rmeas	0.062	0.026	0.408
Rpim	0.025	0.010	0.164
Total number of observations	110092	835	5680
Number of reflections	18907	165	970
<I/σ(I)>	16.2	36.1	3.8
Completeness [%]	99.5	99.4	93.7
Redundancy	5.8	5.1	5.9
CC(1/2)	0.999	1.000	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris-HCl, pH 8.5, 0.2 M MgCl2, 26-36% PEG4000