3QTF
Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2008-06-27 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.264, 90.718, 98.379 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.680 - 1.570 |
R-factor | 0.1882 |
Rwork | 0.187 |
R-free | 0.20420 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.823 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 22.700 |
High resolution limit [Å] | 1.570 |
Number of reflections | 32785 |
Completeness [%] | 77.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 18.4% PEG3350, 0.2M MAGNESIUM NITRATE, PROTEIN @ 13.5 MG/ML, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 14% PEG3350, 0.15M MAGNESIUM NITRATE, pH 7.5, VAPOR DIFFUSION, HANGING DROP |