7RN8
Crystal structure of caspase-3 with inhibitor Ac-VD(Orn)VD-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 | 2021-04-18 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.266, 67.626, 82.366 |
| Unit cell angles | 90.00, 91.04, 90.00 |
Refinement procedure
| Resolution | 43.250 - 1.880 |
| R-factor | 0.1871 |
| Rwork | 0.186 |
| R-free | 0.21440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h65 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.055 |
| 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] | 82.350 | 82.350 | 1.980 |
| High resolution limit [Å] | 1.880 | 5.930 | 1.880 |
| Rmerge | 0.153 | 0.114 | 0.439 |
| Rmeas | 0.183 | 0.135 | 0.519 |
| Rpim | 0.100 | 0.071 | 0.275 |
| Total number of observations | 150704 | 5271 | 22830 |
| Number of reflections | 44587 | 1483 | 6555 |
| <I/σ(I)> | 4.9 | 7.9 | 2.4 |
| Completeness [%] | 98.5 | 99.1 | 100 |
| Redundancy | 3.4 | 3.6 | 3.5 |
| CC(1/2) | 0.968 | 0.967 | 0.856 |
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 |
