8PZ6

crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 analog 56

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	66.070, 66.070, 261.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.070 - 2.900
R-factor	0.224
Rwork	0.217
R-free	0.29170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.078
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]	19.070	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	8156	800
<I/σ(I)>	11.4
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	0.913

Crystallization Conditions

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