5M6N
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 | IMAGE PLATE |
| Collection date | 2012-02-21 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 30.745, 70.130, 119.034 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.120 - 1.800 |
| R-factor | 0.168 |
| Rwork | 0.166 |
| R-free | 0.20300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.950 |
| 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] | 26.275 | 1.890 |
| High resolution limit [Å] | 1.691 | 1.800 |
| Rmerge | 0.033 | 0.198 |
| Number of reflections | 24908 | |
| <I/σ(I)> | 17.7 | 4 |
| Completeness [%] | 87.8 | 48.5 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | .65M (NH4)2SO4 10% Glycerol .4M Li2SO4 .005M TCEP .1M pH=5.6 Na3 citrate/HCl |
