3OVN
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 | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-02-14 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.750, 59.704, 81.818 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.910 - 1.950 |
R-factor | 0.21278 |
Rwork | 0.211 |
R-free | 0.24882 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l3u |
RMSD bond length | 0.022 |
RMSD bond angle | 2.174 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.250 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.100 | 0.497 |
Number of reflections | 21811 | |
<I/σ(I)> | 9.7 | 2.9 |
Completeness [%] | 99.4 | 99.4 |
Redundancy | 4.5 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 1.6M AmSO4, 0.1M Na Citrate pH 5.6, 5mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |