5C0K
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-11 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | .9 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 71.430, 71.430, 104.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.290 - 2.200 |
| R-factor | 0.2028 |
| Rwork | 0.202 |
| R-free | 0.22390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2opy |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.040 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.290 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.066 | 0.392 |
| Number of reflections | 14177 | |
| <I/σ(I)> | 8.6 | 2 |
| Completeness [%] | 98.5 | 99.2 |
| Redundancy | 3.58 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 3.9M NaCl, 0.1M HEPES/NaOH pH=7.5 |
