5M6M
Small Molecule inhibitors of IAP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-28 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.134, 71.134, 105.614 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.470 - 2.370 |
| R-factor | 0.189 |
| Rwork | 0.187 |
| R-free | 0.23300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.421 | 2.470 |
| High resolution limit [Å] | 2.347 | 2.350 |
| Rmerge | 0.056 | 0.491 |
| Number of reflections | 11623 | |
| <I/σ(I)> | 13.7 | 2.2 |
| Completeness [%] | 97.1 | 91.7 |
| Redundancy | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 3.3M NaCl .1M pH=8 HEPES/NaOH |
