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 |