3AO4
Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
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 | 2008-08-16 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.957 |
| Spacegroup name | P 32 |
| Unit cell lengths | 48.200, 48.200, 103.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.720 - 1.950 |
| R-factor | 0.20538 |
| Rwork | 0.203 |
| R-free | 0.25349 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.154 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.058 | 0.344 |
| Number of reflections | 18720 | |
| <I/σ(I)> | 23.8 | 4.6 |
| Completeness [%] | 95.1 | 87 |
| Redundancy | 5.7 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 1.8M AmSO4, 0.15M Na Citrate pH 4.6, 5mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
