2GPL
TMC-95 based biphenyl-ether macrocycles: specific proteasome inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MPG/DESY, HAMBURG BEAMLINE BW6 |
| Synchrotron site | MPG/DESY, HAMBURG |
| Beamline | BW6 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-06-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.05 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 136.425, 300.962, 144.762 |
| Unit cell angles | 90.00, 113.17, 90.00 |
Refinement procedure
| Resolution | 15.000 - 2.810 |
| R-factor | 0.217 |
| Rwork | 0.217 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | yeast 20S proteasome (1RYP) |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS (1.1) |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 2.850 |
| High resolution limit [Å] | 2.800 | 2.810 |
| Rmerge | 0.062 | 0.331 |
| Number of reflections | 252489 | |
| Completeness [%] | 97.6 | 85.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | 20mM MgAc2; 0.1M MES, 12% MPD; crystals appeared within 7 days; crystal size 0.2 x 0.2 x 0.6 mm3, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
