7CYK

Crystal structure of a second cysteine-pair mutant (V110C-I197C) of a bacterial bile acid transporter before disulfide bond formation

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	2020-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	190.421, 46.652, 70.781
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	45.264 - 2.785
R-factor	0.228
Rwork	0.226
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n7w
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]	45.264	45.264	2.833
High resolution limit [Å]	2.785	7.550	2.785
Rmerge	0.118	0.052	0.659
Rmeas	0.133	0.058	0.741
Rpim	0.059	0.026	0.334
Number of reflections	15615	831	780
<I/σ(I)>	8
Completeness [%]	99.9	99.4	100
Redundancy	5	4.51	4.81
CC(1/2)	0.996	0.997	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	4.5	293.15	0.1 M NaCl, 0.1M Na+-citrate pH 4.5, 32% PEG 500 MME