3WWR

Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1-((((1S,2R,6R,Z)-2,6-dihydroxy-4-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-3-methylenecyclohexyl)oxy)methyl)cyclopropanecarbonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Detector technology	CCD
Collection date	2008-10-23
Detector	RAYONIX MX225HE
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	45.167, 51.826, 132.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.750 - 3.180
R-factor	0.2488
Rwork	0.247
R-free	0.29060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.010
RMSD bond angle	1.556
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.150	3.150
Number of reflections	5645
<I/σ(I)>		3.26
Completeness [%]	99.6	98.8
Redundancy	2.32	2.32

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.1M MES, pH6.5, 1.2-1.6M ammonium sulfate, VAPOR DIFFUSION, temperature 293K