4XIP
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 | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-22 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.977408 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.882, 90.929, 98.955 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.950 - 1.700 |
| R-factor | 0.2013 |
| Rwork | 0.201 |
| R-free | 0.21450 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.270 |
| Data reduction software | PROCESS |
| Data scaling software | PROCESS |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.954 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.537 | |
| Number of reflections | 33286 | |
| <I/σ(I)> | 16.3 | 3.7 |
| Completeness [%] | 98.9 | 100 |
| Redundancy | 4.8 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20-25% PEGMME2K, 100MM MGCL2, 100mM cacodylate buffer pH 6.5 |
