9FRU
Crystal structure of human Sirt2 in complex with a pyrazole-based fragment inhibitor and NAD+
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM07 |
| Synchrotron site | ESRF |
| Beamline | BM07 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.866, 73.311, 54.978 |
| Unit cell angles | 90.00, 95.53, 90.00 |
Refinement procedure
| Resolution | 35.700 - 2.000 |
| R-factor | 0.1947 |
| Rwork | 0.193 |
| R-free | 0.22870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.677 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.720 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.081 | 0.954 |
| Rmeas | 0.088 | 1.032 |
| Rpim | 0.033 | 0.390 |
| Total number of observations | 121596 | 9533 |
| Number of reflections | 17792 | 1389 |
| <I/σ(I)> | 16.3 | 2 |
| Completeness [%] | 92.7 | |
| Redundancy | 6.8 | 6.9 |
| CC(1/2) | 0.999 | 0.746 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 28 % (w/v) PEG 3,350, 0.1 M HEPES pH 7.5; Inhibitor and NAD+ have been soaked in same condition with addition of 10 % (v/v) DMSO for 1h. |
