6WE7
HIV Integrase core domain in complex with inhibitor 3-methyl-2-{5-methyl-2-[2-(thiophen-2-yl)ethynyl]-1- benzofuran-3-yl}butanoic 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 | 2015-05-16 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9537 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 46.111, 46.111, 140.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.800 - 2.280 |
R-factor | 0.22511 |
Rwork | 0.218 |
R-free | 0.29360 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.932 |
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] | 46.740 | 2.350 |
High resolution limit [Å] | 2.280 | 2.280 |
Rmerge | 0.079 | 0.703 |
Rmeas | 0.082 | 0.724 |
Rpim | 0.020 | 0.174 |
Number of reflections | 7524 | 652 |
<I/σ(I)> | 34 | 4.9 |
Completeness [%] | 99.7 | 96.7 |
Redundancy | 16.5 | 16.7 |
CC(1/2) | 1.000 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.2 M ammonium sulfate, 100 mM potassium iodide |