5M6L
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 | 2011-11-04 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.388, 71.388, 105.817 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.820 - 2.610 |
| R-factor | 0.2 |
| Rwork | 0.197 |
| R-free | 0.26300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.822 | 2.740 |
| High resolution limit [Å] | 2.598 | 2.600 |
| Rmerge | 0.092 | 0.600 |
| Number of reflections | 8863 | |
| <I/σ(I)> | 13.8 | 2.4 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 3.3M NaCl .1M pH=8 HEPES/NaOH |
