3AO3
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 | 49.000, 49.000, 103.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.270 - 1.900 |
| R-factor | 0.18122 |
| Rwork | 0.178 |
| R-free | 0.24111 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.075 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.041 | 0.288 |
| Number of reflections | 21222 | |
| <I/σ(I)> | 26.6 | 6.2 |
| Completeness [%] | 96.8 | 91.8 |
| Redundancy | 5.7 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 1.8M AmSO4, 0.15 M Na Citrate pH 4.6, 5 mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
