9VOK

Vitamin D receptor complex with a 5-{4-(m-carboran-1-yl)phenoxy}pentanoic 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	156.060, 40.800, 41.920
Unit cell angles	90.00, 95.88, 90.00

Refinement procedure

Resolution	41.700 - 2.040
R-factor	0.2204
Rwork	0.218
R-free	0.27320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.236
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]	41.700	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.148
Number of reflections	16992	1680
<I/σ(I)>	9.8	2
Completeness [%]	100.0
Redundancy	11.5
CC(1/2)	0.998	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M DL-Malic acid pH 7.0, 12% w/v PEG 3350