3DEI
Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-23 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.521, 95.984, 180.528 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.130 - 2.800 |
| R-factor | 0.215 |
| Rwork | 0.211 |
| R-free | 0.29100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gfw |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.421 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.128 | 0.530 |
| Number of reflections | 27196 | |
| <I/σ(I)> | 8.3 | |
| Completeness [%] | 94.3 | 94.7 |
| Redundancy | 5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | 4-6% polyethylene glycol 6000, 0.1M HEPES pH 7.6, 20mM L-cysteine, 5% glycerol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
