8DML

Vibrio parahaemolyticus VtrA/VtrC complex bound to the bile salt chenodeoxycholate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97926
Spacegroup name	C 1 2 1
Unit cell lengths	142.603, 41.763, 168.956
Unit cell angles	90.00, 91.57, 90.00

Refinement procedure

Resolution	44.780 - 2.080
R-factor	0.1896
Rwork	0.188
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kew
RMSD bond length	0.010
RMSD bond angle	0.775
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.080	5.640	2.080
Rmerge	0.087	0.040	0.272
Rmeas	0.101	0.046	0.354
Rpim	0.050	0.022	0.224
Total number of observations	193410
Number of reflections	57573	3159	2115
<I/σ(I)>	6.3
Completeness [%]	94.5	97.5	70.4
Redundancy	3.4	3.9	1.7
CC(1/2)		0.998	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	18% PEG 3350, 0.2 M calcium chloride, 10 mM Tris, 10 mM sodium chloride, 0.5 mM chenodeoxycholine, 35% ethylene glycol