3KPZ

Crystal structure of a novel vitamin D3 analogue, ZK203278 showing dissociated profile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	200
Detector technology	CCD
Collection date	2003-05-20
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	44.887, 51.892, 132.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.900
R-factor	0.228
Rwork	0.195
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.005
RMSD bond angle	1.070
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]	24.000	1.920
High resolution limit [Å]	1.850	1.900
Number of reflections	25464
<I/σ(I)>	15.6	4.5
Completeness [%]	98.6	98.4
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	273	Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K