3ZSO
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-12 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 31 |
| Unit cell lengths | 71.063, 71.063, 67.027 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 61.540 - 1.750 |
| R-factor | 0.16524 |
| Rwork | 0.163 |
| R-free | 0.20904 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nf7 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.262 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.500 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.060 | 0.460 |
| Number of reflections | 38159 | |
| <I/σ(I)> | 18.2 | 3.8 |
| Completeness [%] | 98.5 | 99.4 |
| Redundancy | 5.7 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 1.7 M AMMONIUM SULFATE, 0.1 M SODIUM ACETATE PH 5.3, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K |
