6WC8
HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-15 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9527 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 46.231, 46.231, 139.328 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.880 - 1.880 |
R-factor | 0.24165 |
Rwork | 0.238 |
R-free | 0.27817 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.014 |
RMSD bond angle | 2.121 |
Data reduction software | Aimless |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.440 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.055 | 0.484 |
Rmeas | 0.057 | 0.499 |
Rpim | 0.014 | 0.121 |
Number of reflections | 12966 | 617 |
<I/σ(I)> | 39.4 | 6.6 |
Completeness [%] | 98.4 | 75 |
Redundancy | 16.4 | 15 |
CC(1/2) | 1.000 | 0.969 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.2 M ammonium sulfate, 100 mM potassium iodide |