5XPM

Crystal structure of VDR-LBD complexed with 22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3

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]	100
Detector technology	PIXEL
Collection date	2016-02-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	153.000, 41.840, 42.250
Unit cell angles	90.00, 96.69, 90.00

Refinement procedure

Resolution	40.340 - 2.200
R-factor	0.19883
Rwork	0.196
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.656
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.340
High resolution limit [Å]	2.200
Number of reflections	12708
<I/σ(I)>	6
Completeness [%]	93.3
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	MOPS-Na, Na-Formate, PEG 4000, Ethyleneglycol