6H6Q
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 | 2012-11-09 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 99.491, 99.491, 107.043 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.870 - 2.630 |
| R-factor | 0.253 |
| Rwork | 0.252 |
| R-free | 0.27500 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| 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] | 72.874 | 2.680 |
| High resolution limit [Å] | 2.630 | 2.630 |
| Rmeas | 0.098 | 0.894 |
| Number of reflections | 16462 | 729 |
| <I/σ(I)> | 8.3 | 1.2 |
| Completeness [%] | 97.8 | 97.4 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 3M NaCl .1M pH=8 HEPES/NaOH |
