7RN9
Crystal structure of caspase-3 with inhibitor Ac-VDFVD-CHO
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-15 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.472, 85.195, 97.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.350 - 1.670 |
| R-factor | 0.1845 |
| Rwork | 0.183 |
| R-free | 0.20990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h65 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.926 |
| Data reduction software | AutoProcess |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.190 | 64.190 | 1.760 |
| High resolution limit [Å] | 1.670 | 5.270 | 1.670 |
| Rmerge | 0.067 | 0.048 | 0.417 |
| Rmeas | 0.072 | 0.052 | 0.484 |
| Rpim | 0.028 | 0.019 | 0.241 |
| Total number of observations | 412048 | 16048 | 31457 |
| Number of reflections | 64636 | 2314 | 8722 |
| <I/σ(I)> | 14.3 | 28.9 | 2.6 |
| Completeness [%] | 97.3 | 99.9 | 91.7 |
| Redundancy | 6.4 | 6.9 | 3.6 |
| CC(1/2) | 0.998 | 0.998 | 0.914 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% PEG 6000, 5% glycerol (v:v), 100 mM sodium citrate pH 5.3, 10 mM DTT, and 30 mM NaN3 |
