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 |
