8PWD

Crystal structure of VDR in complex Des-C-Ring and Aromatic-D-Ring analog 3c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	66.633, 66.633, 265.644
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.170 - 2.800
R-factor	0.2102
Rwork	0.203
R-free	0.27420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.170	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	9334	900
<I/σ(I)>	16.75
Completeness [%]	99.8
Redundancy	20
CC(1/2)	1.000	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	NH4SO4 1.5M, BisTris 0.1M pH 7