7OXZ

VDR complex with a side-chain hydroxylated derivative of lithocholic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-04
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	66.380, 66.380, 263.186
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.860 - 2.200
R-factor	0.2025
Rwork	0.197
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hc4
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.900	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	14810	458
<I/σ(I)>	21.06
Completeness [%]	80.2
Redundancy	2
CC(1/2)	1.000	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	50 mM Bis-Tris pH 6.5, 1.6 M lithium sulfate and 50 mM magnesium sulfate