8CK5

VDR LBD complex with 25-nitro derivative of 1,25D3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 65 2 2
Unit cell lengths	65.701, 65.701, 262.106
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.680 - 2.100
R-factor	0.1932
Rwork	0.191
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.680	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	20625	580
<I/σ(I)>	12.91
Completeness [%]	81.9
Redundancy	12.6
CC(1/2)	0.997	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	50 mM Bis-Tris pH 6.5, 1.6 M lithium sulfate and 50 mM magnesium sulfate