7C7W

Vitamin D3 receptor/lithochoric acid derivative complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2015-12-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	157.144, 37.436, 40.910
Unit cell angles	90.00, 98.58, 90.00

Refinement procedure

Resolution	40.000 - 1.900
Rwork	0.191
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlc
RMSD bond length	0.009
RMSD bond angle	1.532
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.020
High resolution limit [Å]	1.900	1.900
Number of reflections	18622	2898
<I/σ(I)>	9.9
Completeness [%]	98.6	95.7
Redundancy	3.2	2.7
CC(1/2)	0.998	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M MOPS-NaOH (pH 7.0), 0.2 M sodium formate, 12% (w/v) PEG4000, and 8% (v/v) ethylene glycol