4BV3
CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD
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 | 2011-09-14 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.940, 63.380, 66.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.830 - 2.000 |
R-factor | 0.16544 |
Rwork | 0.163 |
R-free | 0.20942 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3glt |
RMSD bond length | 0.018 |
RMSD bond angle | 2.009 |
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] | 45.800 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.110 | 0.650 |
Number of reflections | 17814 | |
<I/σ(I)> | 15.6 | 2.9 |
Completeness [%] | 99.3 | 95.4 |
Redundancy | 6 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 0.2 M (NH4)2SO4, 20% PEG 3350 |