7USO
Crystal Structure of Caspase-3 with Peptide Inhibitor AcITVKD-CHO
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 193 |
| Detector technology | PIXEL |
| Collection date | 2021-07-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.268, 66.241, 82.863 |
| Unit cell angles | 90.00, 91.33, 90.00 |
Refinement procedure
| Resolution | 36.310 - 2.300 |
| R-factor | 0.1933 |
| Rwork | 0.191 |
| R-free | 0.24140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7rnf |
| Data reduction software | autoPROC |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.310 | 2.382 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.048 | 0.201 |
| Rmeas | 0.068 | 0.284 |
| Rpim | 0.048 | 0.201 |
| Number of reflections | 23912 | 2395 |
| <I/σ(I)> | 8.34 | 3.18 |
| Completeness [%] | 98.1 | 99.46 |
| Redundancy | 1.9 | 2 |
| CC(1/2) | 0.995 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 293 | 15% PEG 6000, 5% Glycerol, 100mM Sodium Citrate (pH 5.3), 10mM DTT, 3mM NaN3 |
