5M6H
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 | 2011-06-08 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 70.986, 70.986, 105.656 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.490 - 2.500 |
| R-factor | 0.188 |
| Rwork | 0.184 |
| R-free | 0.26400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.070 |
| 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] | 70.990 | 2.610 |
| High resolution limit [Å] | 2.478 | 2.480 |
| Rmerge | 0.071 | 0.478 |
| Number of reflections | 9900 | |
| <I/σ(I)> | 11.1 | 2 |
| Completeness [%] | 97.8 | 96.7 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M HEPES/NaOH pH8, 3.3M NaCl |
