5YSY

Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.682, 51.538, 132.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.19196
Rwork	0.189
R-free	0.24223
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.018
RMSD bond angle	1.729
Data reduction software	HKL-2000
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.000
Rmerge	0.096	0.431
Number of reflections	21471
<I/σ(I)>	35.3
Completeness [%]	99.9
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	50mM Mes, 1.4M ammonium sulphate