8PZ8

crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 54

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	65.370, 65.370, 262.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.500 - 2.640
R-factor	0.2095
Rwork	0.204
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
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]	47.510	2.730
High resolution limit [Å]	2.640	2.640
Number of reflections	10563	1024
<I/σ(I)>	32.4
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	(NH4)2SO4 1.5M