6NCJ
Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 72.290, 72.290, 64.790 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.570 - 2.000 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.24000 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.990 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.034 | 0.916 |
Rmeas | 0.033 | 0.974 |
Rpim | 0.011 | 0.329 |
Number of reflections | 13589 | 668 |
<I/σ(I)> | 36.1 | 2.14 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.6 | 8.6 |
CC(1/2) | 0.785 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | The optimized conditions consisted of a reservoir solution with 1.8 - 2.2 M ammonium sulfate and 100 mM sodium acetate pH 4.6 - 5.5. Drops were formed from 0.3 mL of the protein solution and 0.3 mL of the reservoir solution (total initial volume of 0.6 mL), mixed, and placed at 20C to equilibrate. |