6LGV

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

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	2018-09-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	71.798, 91.779, 44.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.300 - 1.847
R-factor	0.2003
Rwork	0.198
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n7w
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]	40.300	40.300	1.879
High resolution limit [Å]	1.847	5.012	1.847
Rmerge	0.102	0.038	1.032
Rmeas	0.112	0.042	1.120
Rpim	0.044	0.017	0.430
Total number of observations	156974	8662	8668
Number of reflections	24982	1425	1302
<I/σ(I)>	12.1	33.3	1.9
Completeness [%]	95.6	99.3	100
Redundancy	6.3	6.1	6.7
CC(1/2)	0.998	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	4.5	293.15	0.1 M NaCl, 0.1 M MgCl2, 0.1 M Na+-citrate pH 4.5, 32% (v/v) PEG 600