3VQQ
HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine
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 | 2007-09-26 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.95361 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.399, 61.681, 81.893 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.180 - 2.000 |
| R-factor | 0.18195 |
| Rwork | 0.180 |
| R-free | 0.22033 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.242 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.200 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.514 |
| Number of reflections | 21238 | |
| <I/σ(I)> | 6.4 | 3.9 |
| Completeness [%] | 99.8 | 99.4 |
| Redundancy | 7.2 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 295 | 1.6M AmSO4, 0.1M Na Citrate pH 5.6, 50mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
