6H6R
Fragment Derived XIAP inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-15 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.352, 71.352, 105.569 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.560 - 2.030 |
| R-factor | 0.214 |
| Rwork | 0.212 |
| R-free | 0.24300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.654 | 2.030 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmeas | 0.067 | 0.791 |
| Number of reflections | 18258 | 211 |
| <I/σ(I)> | 14.2 | 1.4 |
| Completeness [%] | 98.7 | 91.6 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 3.1M NaCl .1M pH=8 HEPES/NaOH |
