6LH1

Crystal structure of a cysteine-pair mutant (Y113C-P190C) of a bacterial bile acid transporter trapped in an outward-facing conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	I 2 2 2
Unit cell lengths	43.366, 77.005, 193.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.279 - 2.861
R-factor	0.2303
Rwork	0.229
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n7x
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.279	48.278	2.901
High resolution limit [Å]	2.851	8.041	2.851
Rmerge	0.145	0.046	0.724
Rmeas	0.171	0.055	0.847
Rpim	0.087	0.030	0.428
Total number of observations	27463	1221	1439
Number of reflections	7621	381	382
<I/σ(I)>	7.6	20.6	1.8
Completeness [%]	96.1	93.6	97.7
Redundancy	3.6	3.2	3.8
CC(1/2)	0.991	0.996	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293.15	0.2 M NH4H2PO4, 0.1 M (NH4)2SO4, 0.1 M Na+-citrate pH 5.0, 34% PEG 400, 4% 1,3-Butanediol