3EDQ
Crystal structure of Caspase-3 with inhibitor AC-LDESD-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 | 2007-07-26 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.375, 93.562, 97.617 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.610 |
| R-factor | 0.2125 |
| Rwork | 0.177 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h65 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.029 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.670 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.075 | 0.416 |
| Number of reflections | 72601 | |
| <I/σ(I)> | 15.3 | 2.4 |
| Completeness [%] | 90.1 | 63.9 |
| Redundancy | 4.9 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 100 MM SODIUM CITRATE, 5% GLYCEROL, 10 MM DITHIOTHREITOL AND 14-18% PEG6000, PH 7.0., VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
