5C7C
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-24 |
| Detector | RIGAKU SATURN 70 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 70.696, 70.696, 106.325 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.870 - 2.320 |
| R-factor | 0.22669 |
| Rwork | 0.223 |
| R-free | 0.28578 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.486 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.870 | 2.440 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Rmerge | 0.041 | 0.186 |
| Number of reflections | 12259 | |
| <I/σ(I)> | 2.7 | 3.2 |
| Completeness [%] | 95.8 | 97 |
| Redundancy | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M Hepes-NaOH 7.5, 3.9M NaCl |
