2BSM
Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-01-06 |
| Detector | MARRESEARCH |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 65.398, 88.841, 99.273 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.050 |
| R-factor | 0.195 |
| Rwork | 0.192 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uy6 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.395 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.080 | 0.370 |
| Number of reflections | 18512 | |
| <I/σ(I)> | 6.4 | 1.6 |
| Completeness [%] | 98.5 | 93.1 |
| Redundancy | 2.1 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50 |
