4FHI

Development of synthetically accessible non-secosteroidal hybrid molecules combining vitamin D receptor agonism and histone deacetylase inhibition

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	110
Detector technology	CCD
Collection date	2011-11-20
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.0723
Spacegroup name	P 65 2 2
Unit cell lengths	66.300, 66.300, 264.509
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.214
Rwork	0.214
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.110
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	14478
Completeness [%]	99.2	99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	Bis Tris 0.1M, lithium sulfate 1.6M and magnesium sulfate 50 mM, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K