8IQN

Crystal structure of the human vitamin D receptor ligand binding domain complexed with 24,24-F2-25(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)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.020, 51.434, 132.375
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.988 - 1.639
Rwork	0.181
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.814
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]	47.988	1.780
High resolution limit [Å]	1.639	1.745
Number of reflections	64231	9931
<I/σ(I)>	17.19
Completeness [%]	96.3
Redundancy	1.74
CC(1/2)	0.826	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M MES, pH6.5, 1.2-1.6M ammonium sulfate