3ZSR
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
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 | 2009-09-18 |
| Detector | ADSC QUANTUM 210r |
| Spacegroup name | P 31 |
| Unit cell lengths | 70.778, 70.778, 67.096 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.270 - 1.700 |
| R-factor | 0.16929 |
| Rwork | 0.168 |
| R-free | 0.19261 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nf7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.359 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.300 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.080 | 0.360 |
| Number of reflections | 41416 | |
| <I/σ(I)> | 16.5 | 2.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.7 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5 |
