4QPF

New lower bone affinity bisphosphonate drug design for effective use in diseases characterized by abnormal bone resorption

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9796
Spacegroup name	P 41 21 2
Unit cell lengths	112.226, 112.226, 65.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.450 - 1.590
R-factor	0.16763
Rwork	0.166
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vf6
RMSD bond length	0.021
RMSD bond angle	2.005
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.450
High resolution limit [Å]	1.590	1.590
Number of reflections	48943
Completeness [%]	89.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	1.5 M sodium chloride, 5 mM magnesium chloride, 15% glycerol, 100 mM sodium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K