3VRW

VDR ligand binding domain in complex with 22S-Butyl-2-methylidene-26,27-dimethyl-19,24-dinor-1alpha,25-dihydroxyvitamin D3

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	154.210, 43.210, 42.380
Unit cell angles	90.00, 95.49, 90.00

Refinement procedure

Resolution	33.010 - 2.400
R-factor	0.2197
Rwork	0.218
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.478
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]	76.751	33.013	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.048	0.336
Rmeas		0.058	0.395
Rpim		0.032	0.206
Total number of observations		940	5088
Number of reflections	10065
<I/σ(I)>	10.2	22.5	3.2
Completeness [%]	91.9	82.1	91.4
Redundancy	3.5	3.1	3.5

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