7RNF
Crystal structure of caspase-3 with inhibitor Ac-VDKVD-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 1 21 1 |
| Unit cell lengths | 50.340, 67.081, 82.183 |
| Unit cell angles | 90.00, 91.14, 90.00 |
Refinement procedure
| Resolution | 41.080 - 2.110 |
| R-factor | 0.1809 |
| Rwork | 0.178 |
| R-free | 0.23680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h65 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.942 |
| 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] | 51.960 | 51.960 | 2.230 |
| High resolution limit [Å] | 2.110 | 6.680 | 2.110 |
| Rmerge | 0.094 | 0.035 | 0.627 |
| Rmeas | 0.111 | 0.041 | 0.733 |
| Rpim | 0.058 | 0.021 | 0.376 |
| Total number of observations | 106134 | 3853 | 16573 |
| Number of reflections | 30167 | 1051 | 4544 |
| <I/σ(I)> | 9.1 | 23.9 | 2.3 |
| Completeness [%] | 95.5 | 99.4 | 99.9 |
| Redundancy | 3.5 | 3.7 | 3.6 |
| CC(1/2) | 0.996 | 0.998 | 0.843 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 16% PEG 6000, 5% glycerol, 100 mM sodium citrate pH 6.5, and 10 mM DTT |
