7CYG

Crystal structure of a cysteine-pair mutant (Y113C-P190C) 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	2019-01-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	189.605, 47.164, 70.681
Unit cell angles	90.00, 100.84, 90.00

Refinement procedure

Resolution	35.684 - 3.198
R-factor	0.2646
Rwork	0.263
R-free	0.30140
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]	45.720	45.720	3.254
High resolution limit [Å]	3.198	9.142	3.198
Rmerge	0.107	0.039	0.372
Rmeas	0.124	0.046	0.429
Rpim	0.061	0.024	0.210
Total number of observations	37170	1673	1863
Number of reflections	9572	478	479
<I/σ(I)>	11	22.6	3.8
Completeness [%]	91.7	99.6	93.7
Redundancy	3.9	3.5	3.9
CC(1/2)	0.994	0.998	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	4.7	293.15	0.1 M Na+-phosphate/citrate pH 4.7, 36% PEG 300