6LGY

Crystal structure of a cysteine-pair mutant (P10C-S291C) of a bacterial bile acid transporter in an inward-facing state complexed with glycine and sodium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 2 2 21
Unit cell lengths	45.469, 185.578, 75.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.800 - 2.247
R-factor	0.209
Rwork	0.207
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lgv
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.066	38.066	2.285
High resolution limit [Å]	2.247	6.090	2.247
Rmerge	0.114	0.033	0.919
Rmeas	0.128	0.037	1.029
Rpim	0.057	0.016	0.448
Total number of observations	78877	4022	4102
Number of reflections	15449	809	776
<I/σ(I)>	10.4	31.5	1.9
Completeness [%]	98.8	93.2	99.1
Redundancy	5.1	5	5.3
CC(1/2)	0.996	0.999	0.449

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	8.5	293.15	0.05 M Na2SO4, 0.05 M Li2SO4, 0.05 M Tris-HCl pH 8.5, 35% PEG 400, 0.8 mM CHAPSO, with 100 mM glycine pH 7.3 soaking