4O0B
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 | 2012-06-06 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9774 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 69.400, 89.230, 97.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.620 - 1.930 |
R-factor | 0.2057 |
Rwork | 0.205 |
R-free | 0.21790 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.400 |
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] | 44.620 | 1.930 |
High resolution limit [Å] | 1.930 | 1.929 |
Number of reflections | 22236 | |
Completeness [%] | 96.0 | 98.3 |
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 |