2YI5
Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-27 |
| Detector | ADSC CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 70.870, 90.310, 88.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.163 - 2.500 |
| R-factor | 0.1993 |
| Rwork | 0.195 |
| R-free | 0.28930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL STRUCTURE |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.354 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.000 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.080 | 0.520 |
| Number of reflections | 10079 | |
| <I/σ(I)> | 12.2 | 2.3 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
