8PWM

Crystal structure of VDR in complex with Des-C-Ring and Aromatic-D-Ring analog 3b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	65.849, 65.849, 264.213
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.810 - 2.300
R-factor	0.2013
Rwork	0.196
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	1.063
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	16042	1566
<I/σ(I)>	13.2
Completeness [%]	100.0
Redundancy	20
CC(1/2)	1.000	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	NaAcetate 2.5M, BisTris 0.1M pH 7