5C83
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-18 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.145, 71.145, 106.403 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.600 - 2.330 |
| R-factor | 0.2126 |
| Rwork | 0.209 |
| R-free | 0.27295 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2opy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.379 |
| 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] | 42.600 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.040 | 0.283 |
| Number of reflections | 12242 | |
| <I/σ(I)> | 2.3 | 2.8 |
| Completeness [%] | 98.0 | 98.5 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M Hepes-NaOH 7.5, 3.9M NaCl |
