8PWF

crystal structure of VDR in complex with Des-C-Ring and Aromatic-D-Ring analog 2

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	65.599, 65.599, 264.121
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.740 - 2.300
R-factor	0.2094
Rwork	0.206
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.859
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]	47.740	2.382
High resolution limit [Å]	2.300	2.300
Number of reflections	15928	1537
<I/σ(I)>	19.28
Completeness [%]	98.8
Redundancy	20
CC(1/2)	1.000	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	LiSO4 1.6M, Hepes 0.1M pH 7.5