9VOL

Vitamin D receptor complex with a 4-{4-(m-carboran-1-yl)-2-methylphenoxy}butanoic acid derivative

This is a non-PDB format compatible entry.

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	2025-01-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	154.630, 41.600, 42.090
Unit cell angles	90.00, 96.24, 90.00

Refinement procedure

Resolution	41.840 - 1.750
R-factor	0.1877
Rwork	0.186
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.850	1.860
High resolution limit [Å]	1.750	1.750
Rmerge	0.287
Number of reflections	27116	4461
<I/σ(I)>	7.7	0.9
Completeness [%]	100.0
Redundancy	14.2
CC(1/2)	0.996	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Sodium malonate pH 7.0, 8% v/v Tacsimate pH 7.0, 20% w/v PEG 3350