28SZ

Structure of mutated ASBT homologue from Leptospira biflexa in outward-facing form with Deoxycholate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.61992
Spacegroup name	P 21 21 21
Unit cell lengths	55.200, 75.118, 94.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.920 - 2.520
R-factor	0.2753
Rwork	0.275
R-free	0.28720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.572
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.920	2.720
High resolution limit [Å]	2.520	2.520
Rmerge	0.345	2.539
Rmeas	0.363	2.681
Rpim	0.110	0.843
Number of reflections	13781	2641
<I/σ(I)>	3.78
Completeness [%]	99.2	98.32
Redundancy	10.1	9.4
CC(1/2)	0.995	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	8.5	293	0.12M Magnesium formate dihydrate 0.1M Sodium chloride, 0.1M Tris, pH 8.5, 33% v/v PEG 600, supplemented with 1 mM DCA