3AO1
Fragment-based approach to the design of ligands targeting a novel site in 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 | IMAGE PLATE |
| Collection date | 2007-08-27 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 0.97937 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.587, 61.997, 81.765 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.400 - 1.900 |
| R-factor | 0.21876 |
| Rwork | 0.216 |
| R-free | 0.26760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.374 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.086 | 0.480 |
| Number of reflections | 24930 | |
| <I/σ(I)> | 11 | 3.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7 | 7 |
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 |
