3TKC

Design, Synthesis, Evaluation and Structure of Vitamin D Analogues with Furan Side Chains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	200
Detector technology	CCD
Collection date	2009-02-28
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	45.018, 51.622, 132.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.991 - 1.750
R-factor	0.1593
Rwork	0.158
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ie9
RMSD bond length	0.006
RMSD bond angle	1.481
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.750
Number of reflections	32016
Completeness [%]	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M MES pH6.0, 1.4 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K