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 |