5GT4

Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol

Replaces:  4PA2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	44.663, 51.842, 131.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.270 - 1.830
R-factor	0.1918
Rwork	0.190
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.020
RMSD bond angle	2.244
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.738	48.228	1.930
High resolution limit [Å]	1.827	5.780	1.830
Rmerge		0.046	0.470
Rmeas	0.103
Rpim	0.038
Total number of observations	199736
Number of reflections	27881
<I/σ(I)>	13.9	10.7	1.6
Completeness [%]	99.8	99.9	98.6
Redundancy	7.2	6.5	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	277	50mM Mes, 1.4M ammonium sulphate