4O09
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 | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-14 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8000 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 69.040, 89.830, 97.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.280 - 1.960 |
R-factor | 0.2028 |
Rwork | 0.202 |
R-free | 0.22810 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.390 |
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] | 66.210 | 1.968 |
High resolution limit [Å] | 1.960 | 1.961 |
Number of reflections | 21969 | |
Completeness [%] | 98.9 | 99.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20-25%PEGMME2K, 100mM cacodylate 6.5, 200mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K |