2H5J
Crystal strusture of caspase-3 with inhibitor Ac-DMQD-Cho
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.150, 69.340, 94.090 |
| Unit cell angles | 90.00, 102.37, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.000 |
| R-factor | 0.2023 |
| Rwork | 0.179 |
| R-free | 0.26940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cp3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.021 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.071 | 0.245 |
| Number of reflections | 40221 | |
| <I/σ(I)> | 16 | 3 |
| Completeness [%] | 94.7 | 66.9 |
| Redundancy | 3.3 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 100 mM sodium citrate, 5% glycerol, 10 mM dithiothreitol and 14-18% PEG 6000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
