3AO2
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 | 2008-09-29 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.957 |
Spacegroup name | P 32 |
Unit cell lengths | 49.160, 49.160, 103.120 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.750 - 1.800 |
R-factor | 0.18852 |
Rwork | 0.187 |
R-free | 0.21730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l3u |
RMSD bond length | 0.013 |
RMSD bond angle | 1.688 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.037 | 0.160 |
Number of reflections | 25677 | |
<I/σ(I)> | 27.7 | 9.7 |
Completeness [%] | 99.4 | 15 |
Redundancy | 5.6 | 5.2 |
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 |