3RKZ
Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume 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 | 2009-02-05 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.001, 90.178, 97.957 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.634 - 1.569 |
| R-factor | 0.1666 |
| Rwork | 0.165 |
| R-free | 0.18760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bm9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.893 |
| 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] | 22.634 | 1.610 |
| High resolution limit [Å] | 1.569 | 1.569 |
| Number of reflections | 38364 | |
| <I/σ(I)> | 35.4 | 1.6 |
| Completeness [%] | 91.8 | 44.6 |
| Redundancy | 8.7 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20% PEG3350, 0.200 M MAGNESIUM FORMATE, pH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 15% PEG3350, 0.15M MAGNESIUM FORMATE, VAPOR DIFFUSION, HANGING DROP |
