8PZ9

Crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 55

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	2022-12-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	65.790, 65.790, 263.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.780 - 2.740
R-factor	0.2061
Rwork	0.198
R-free	0.27810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.959
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]	24.780	2.840
High resolution limit [Å]	2.740	2.740
Number of reflections	9579	917
<I/σ(I)>	28.8
Completeness [%]	99.9
Redundancy	2
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	NaAcetate 3M, Hepes 0.1M pH 7.5