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 |