8CCZ
Crystal structure of human Sirt3 in complex with an inhibiting HIV1 Tat-37-59 peptide
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 | PIXEL |
Collection date | 2018-06-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.545, 78.124, 76.575 |
Unit cell angles | 90.00, 96.09, 90.00 |
Refinement procedure
Resolution | 54.240 - 1.950 |
R-factor | 0.2293 |
Rwork | 0.227 |
R-free | 0.27630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bvb |
RMSD bond length | 0.002 |
RMSD bond angle | 0.511 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.240 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 46174 | 4615 |
<I/σ(I)> | 11.97 | 0.55 |
Completeness [%] | 98.8 | 98.88 |
Redundancy | 5.5 | 5.5 |
CC(1/2) | 0.949 | 0.445 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 10 mg/ml human Sirt3-(118-399) in 20 mM Tris/HCl, pH 8.0, 150 mM NaCl, 5% (v/v) glycerol, 1 mM TCEP were incubated with 2 mM Tat-37-59 in 10% (v/v) DMSO for 60 min at 293.15 K. The complex was crystallized using the sitting-drop vapor-diffusion method at 293.15 K with 100 mM CHES, pH 9.0, 20% (w/v) PEG 8000 as reservoir solution. |