8PY3
Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-22 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.123, 73.430, 55.038 |
| Unit cell angles | 90.00, 95.64, 90.00 |
Refinement procedure
| Resolution | 54.770 - 1.650 |
| R-factor | 0.1669 |
| Rwork | 0.166 |
| R-free | 0.18490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.770 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.078 | 0.792 |
| Rmeas | 0.084 | 0.852 |
| Rpim | 0.032 | 0.313 |
| Total number of observations | 12249 | |
| Number of reflections | 34038 | 1688 |
| <I/σ(I)> | 13.4 | 2.5 |
| Completeness [%] | 98.8 | |
| Redundancy | 7 | 7.3 |
| CC(1/2) | 0.998 | 0.847 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 25 % PEG 3,350, 0.22 M Bis-Tris pH 6.5 |
