3H0E
3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 143 |
| Detector technology | CCD |
| Collection date | 2002-07-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.739, 69.940, 88.797 |
| Unit cell angles | 90.00, 130.08, 90.00 |
Refinement procedure
| Resolution | 19.817 - 1.997 |
| R-factor | 0.1776 |
| Rwork | 0.177 |
| R-free | 0.20040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.798 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 1.997 | 1.997 |
| Rmerge | 0.038 | 0.228 |
| Number of reflections | 38681 | |
| <I/σ(I)> | 27.4 | 4.66 |
| Completeness [%] | 96.5 | 97.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.9 | 298 | 0.1M NaCitrate, pH 5.9, 10mM L-Cys, 5% Glycerol, 10% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
