3R92
Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2008-05-30 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.350, 90.355, 98.594 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.721 - 1.580 |
| R-factor | 0.1771 |
| Rwork | 0.176 |
| R-free | 0.19380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.789 |
| 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] | 24.721 | 1.620 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Number of reflections | 35263 | |
| <I/σ(I)> | 25.9 | 1.12 |
| Completeness [%] | 84.9 | 53.8 |
| Redundancy | 6.6 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 25% PEG3000, 0.1 M MES, pH 6.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 19% PEG3000, 0.075M MES, VAPOR DIFFUSION, HANGING DROP |
