4O05
Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 69.280, 89.490, 97.930 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.560 - 1.790 |
R-factor | 0.1894 |
Rwork | 0.188 |
R-free | 0.21470 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.320 |
Data reduction software | PROCESS |
Data scaling software | PROCESS |
Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.560 | 1.797 |
High resolution limit [Å] | 1.790 | 1.791 |
Number of reflections | 27651 | |
Completeness [%] | 95.1 | 99.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20-25$PEGMME2K, 100mM cacodylate pH 6.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |