9VOI

Vitamin D receptor complex with a 3-{4-(m-carboran-1-yl)phenoxy}propanoic acid derivative

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	154.483, 41.583, 42.188
Unit cell angles	90.00, 96.49, 90.00

Refinement procedure

Resolution	38.370 - 1.930
R-factor	0.1777
Rwork	0.176
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.608
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]	41.920	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.086
Number of reflections	20219	1351
<I/σ(I)>	14.2	1.9
Completeness [%]	99.7
Redundancy	3.4
CC(1/2)	0.997	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.03M citric acid, 0.07M BIS-TRIS propane pH 7.6, 20% w/v PEG 3350