3ZT3
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 | 2008-12-13 |
| Detector | ADSC CCD |
| Spacegroup name | P 31 |
| Unit cell lengths | 71.360, 71.360, 67.418 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.530 - 1.950 |
| R-factor | 0.17449 |
| Rwork | 0.172 |
| R-free | 0.21562 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nf7 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 1.984 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.800 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.070 | 0.340 |
| Number of reflections | 28007 | |
| <I/σ(I)> | 17.5 | 4.4 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 5.7 | 5.2 |
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 |
