4O07
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 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9774 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 68.630, 90.120, 98.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.310 - 1.860 |
R-factor | 0.189 |
Rwork | 0.188 |
R-free | 0.20920 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.350 |
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] | 56.310 | 1.867 |
High resolution limit [Å] | 1.860 | 1.861 |
Number of reflections | 25866 | |
Completeness [%] | 99.5 | 100 |
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 |