5M6E
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 | 2011-05-19 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.525, 71.525, 105.693 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.909 - 2.320 |
| R-factor | 0.18621 |
| Rwork | 0.183 |
| R-free | 0.23923 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.479 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.909 | 2.410 |
| High resolution limit [Å] | 2.284 | 2.310 |
| Rmerge | 0.039 | 0.207 |
| Number of reflections | 12468 | |
| <I/σ(I)> | 17.5 | 4.4 |
| Completeness [%] | 95.6 | 85.3 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 3.2M NaCl, 0.1M HEPES/NaOHpH=8 |
