4BVG
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH NATIVE ALKYLIMIDATE FORMED FROM ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-03-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 78.023, 131.329, 76.508 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.180 - 2.500 |
| R-factor | 0.1856 |
| Rwork | 0.182 |
| R-free | 0.24831 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3glt |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.936 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.200 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.070 | 0.520 |
| Number of reflections | 12915 | |
| <I/σ(I)> | 20.8 | 3.8 |
| Completeness [%] | 92.4 | 93.9 |
| Redundancy | 5.6 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 293 | 0.2 M (NH4)2SO4, 0.1M BISTRIS PH 5.5, 21% PEG 3350 |
