3W0H

Crystal Structure of Rat VDR Ligand Binding Domain in Complex with Novel Nonsecosteroidal Ligands

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-03
Detector	RAYONIX MX225HE
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	124.643, 45.059, 47.156
Unit cell angles	90.00, 100.36, 90.00

Refinement procedure

Resolution	30.270 - 1.800
R-factor	0.19084
Rwork	0.189
R-free	0.23007
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rk3
RMSD bond length	0.011
RMSD bond angle	1.396
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.270	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	19276
Completeness [%]	98.9	98.92

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1M MOPS (pH7.0), 16-18% PEG 4000, 0.2M sodium formate, 5% ethylene glycol , VAPOR DIFFUSION, HANGING DROP, temperature 293.0K