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 |