3A40

Crystal structure of the human VDR ligand binding domain bound to the synthetic agonist compound 2alpha-methyl-AMCR277B(C23R)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.975531
Spacegroup name	P 21 21 21
Unit cell lengths	44.969, 51.496, 131.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.500 - 1.450
R-factor	0.16216
Rwork	0.160
R-free	0.19556
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.008
RMSD bond angle	1.290
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.053	0.317
Number of reflections	53143
<I/σ(I)>	22.5	2.6
Completeness [%]	96.0	97.5
Redundancy	2.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	10mM Tris, 100mM NaCl, 1nM TCEP, 0.05M Mes, 0.7M ammonium sulfate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K