5C3H
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1
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 | 2008-12-08 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.562, 71.562, 105.726 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.900 - 2.650 |
| R-factor | 0.2073 |
| Rwork | 0.205 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2opy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | d*TREK (9.9) |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.900 | 2.840 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.368 | 0.368 |
| Number of reflections | 8179 | |
| <I/σ(I)> | 6.3 | 2.2 |
| Completeness [%] | 97.3 | 97.2 |
| Redundancy | 2.06 |
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 |
