3BMY
Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2005-11-30 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.721, 42.462, 54.333 |
| Unit cell angles | 90.00, 102.22, 90.00 |
Refinement procedure
| Resolution | 53.074 - 1.600 |
| R-factor | 0.194 |
| Rwork | 0.194 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.109 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.074 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 27868 | 1958 |
| <I/σ(I)> | 12.8 | 3.04 |
| Completeness [%] | 95.6 | 65.6 |
| Redundancy | 3.7 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 24% PEG 1500, 20% glycerol, pH 7.5, temperature 277K; frozen by 1-step transfer to 18% PEG 1500, 40% glycerol; VAPOR DIFFUSION, HANGING DROP |
