4O8Z
Crystal structure of human SIRT3 in complex with compound (2-butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Collection date | 2013-12-10 |
Wavelength(s) | 0.979220 |
Spacegroup name | P 65 |
Unit cell lengths | 116.317, 116.317, 45.655 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 100.730 - 2.000 |
R-factor | 0.16928 |
Rwork | 0.167 |
R-free | 0.20373 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gls |
RMSD bond length | 0.018 |
RMSD bond angle | 1.943 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.730 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.094 | 0.427 |
Number of reflections | 24073 | |
<I/σ(I)> | 15.1 | 4.2 |
Redundancy | 6 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |