4XIR
Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-01-25 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.127092 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.414, 90.511, 98.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.550 - 1.700 |
| R-factor | 0.2083 |
| Rwork | 0.208 |
| R-free | 0.22050 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.330 |
| Data reduction software | PROCESS |
| Data scaling software | PROCESS |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 53.550 |
| High resolution limit [Å] | 1.700 |
| Number of reflections | 31987 |
| <I/σ(I)> | 26.9 |
| Completeness [%] | 97.1 |
| Redundancy | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20-25% PEGMME2K, 100MM MGCL2, 100MM REMARK 280 CACODYLATE PH 6.5 |
