4ITE

Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1alpha,25-Dihydroxy-2alpha-[2-(2H-tetrazol-2-yl)ethyl]vitamin D3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Detector technology	CCD
Collection date	2008-11-18
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	44.760, 51.531, 131.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.030 - 2.490
R-factor	0.2026
Rwork	0.200
R-free	0.24836
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.013
RMSD bond angle	1.693
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.580
High resolution limit [Å]	2.490	2.490
Rmerge		0.082
Number of reflections	11281
<I/σ(I)>		21.3
Completeness [%]	99.6	99.6
Redundancy	3.2	3.2

Crystallization Conditions

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