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 |