8IQT

Crystal structure of the human vitamin D receptor ligand binding domain complexed with (23R)-F-25(OH)D3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	44.723, 51.363, 132.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.872 - 1.745
Rwork	0.182
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.729
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	1.850
High resolution limit [Å]	1.745	1.750
Number of reflections	59041	9081
<I/σ(I)>	13.67
Completeness [%]	98.8
Redundancy	1.37
CC(1/2)	0.842	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M MES, 1.2-1.6M ammonium sulfate, pH 6.5