9VOJ

Vitamin D receptor complex with a 4-{4-(m-carboran-1-yl)phenoxy}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	2025-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	154.920, 42.510, 42.330
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	42.100 - 1.930
R-factor	0.1873
Rwork	0.186
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	0.987
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]	42.100	2.000
High resolution limit [Å]	1.930	1.930
Rmerge	0.115
Number of reflections	20663	2017
<I/σ(I)>	15.7	4
Completeness [%]	99.1
Redundancy	10.8
CC(1/2)	0.996	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.01M MagnesiumChloride hexahydrate, 0.005M Nickle(II) chloride hexahydrate, 0.1m HEPES solution pH 7.0, 15% w/v PEG 3350