3NF6
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
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 | 2008-12-13 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.95660 |
| Spacegroup name | P 31 |
| Unit cell lengths | 71.488, 71.488, 66.819 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.960 - 1.900 |
| R-factor | 0.1805 |
| Rwork | 0.179 |
| R-free | 0.20783 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.706 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.400 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.073 | |
| Total number of observations | 171102 | |
| Number of reflections | 30121 | |
| Completeness [%] | 100.0 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.3 | 293 | 1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
