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 |