4BVF
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-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 | 2012-01-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 80.500, 127.550, 76.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.730 - 2.700 |
| R-factor | 0.17093 |
| Rwork | 0.168 |
| R-free | 0.23024 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3glt |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.765 |
| 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] | 33.700 | 2.770 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.130 | 0.560 |
| Number of reflections | 11091 | |
| <I/σ(I)> | 11.8 | 3 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.6 | 25% PEG 3350, 0.2 M LISO4, 0.1 M NA CITRATE PH 5.6 |
