3W0G

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	2011-05-22
Detector	RAYONIX MX225HE
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	154.303, 41.975, 42.050
Unit cell angles	90.00, 94.86, 90.00

Refinement procedure

Resolution	29.600 - 1.940
R-factor	0.21617
Rwork	0.214
R-free	0.25754
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rk3
RMSD bond length	0.009
RMSD bond angle	1.275
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]	29.600	2.030
High resolution limit [Å]	1.940	1.940
Number of reflections	23323
Completeness [%]	96.9	96.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1M MOPS(pH7.0), 16-18% PEG4000, 0.2M sodium formate, 5% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K