3NFA
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 MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 31 |
| Unit cell lengths | 71.474, 71.474, 66.833 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 18.910 - 1.950 |
| R-factor | 0.16418 |
| Rwork | 0.162 |
| R-free | 0.20407 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.240 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0062) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.700 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.046 | 0.401 |
| Number of reflections | 27854 | |
| <I/σ(I)> | 23.3 | 4.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.8 | 5.8 |
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 |
