2YI0
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 | I 2 2 2 |
| Unit cell lengths | 65.430, 89.315, 100.090 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.670 - 1.600 |
| R-factor | 0.19898 |
| Rwork | 0.197 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL STRUCTURE |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.688 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.000 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.060 | 0.320 |
| Number of reflections | 38928 | |
| <I/σ(I)> | 16 | 4 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 4.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
