3VRU

VDR ligand binding domain in complex with 2-Methylidene-19,24-dinor-1alpha,25-dihydroxy vitaminD3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2010-10-11
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	154.340, 42.290, 42.210
Unit cell angles	90.00, 95.89, 90.00

Refinement procedure

Resolution	26.980 - 2.000
R-factor	0.22219
Rwork	0.219
R-free	0.27935
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.147
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.2.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.763	26.983	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.061	0.308
Number of reflections	17728
<I/σ(I)>	9	9.1	2.5
Completeness [%]	96.4	79.6	96.3
Redundancy	3.2	2.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	MES-Na, Na-Formate, PEG 4000, Ethyleneglycol, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K