7B39

Allene-Based Design of a Noncalcemic Vitamin D Receptor Agonist

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	2019-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	66.250, 66.250, 264.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.900 - 2.130
R-factor	0.2058
Rwork	0.201
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hc4
RMSD bond length	0.002
RMSD bond angle	0.455
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.900	2.206
High resolution limit [Å]	2.130	2.130
Number of reflections	20242	1921
<I/σ(I)>	33.05
Completeness [%]	99.0
Redundancy	2
CC(1/2)	1.000	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	50 mM BisTris pH 6.5, 1.6 M lithium sulfate and 50 mM magnesium sulfate