3BM9
Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2007-12-12 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.089, 89.033, 100.172 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.650 - 1.600 |
| R-factor | 0.1646 |
| Rwork | 0.164 |
| R-free | 0.18610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.924 |
| 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] | 34.650 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 36317 | |
| <I/σ(I)> | 26.4 | 3.3 |
| Completeness [%] | 92.6 | 59.8 |
| Redundancy | 9.2 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20% PEG3350, 0.2M MAGNESIUM ACETATE, PH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 15% PEG3350, 0.15M MAGNESIUM ACETATE, VAPOR DIFFUSION, HANGING DROP |
