4O04
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 | 2011-12-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9774 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.190, 90.920, 99.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.980 - 1.820 |
| R-factor | 0.1913 |
| Rwork | 0.191 |
| R-free | 0.20530 |
| Structure solution method | FOURIER SYNTHESIS |
| 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] | 66.982 | 1.822 |
| High resolution limit [Å] | 1.816 | 1.816 |
| Number of reflections | 26686 | |
| Completeness [%] | 96.7 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20-25%PEGMME2K, 0.2M MgCl2,0.1M cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
