3ZSZ
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 | 2009-07-29 |
| Detector | ADSC QUANTUM 210r |
| Spacegroup name | P 31 |
| Unit cell lengths | 71.475, 71.475, 66.453 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.480 - 2.000 |
| R-factor | 0.18842 |
| Rwork | 0.187 |
| R-free | 0.22221 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nf7 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.618 |
| 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] | 45.300 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.080 | 0.550 |
| Number of reflections | 25674 | |
| <I/σ(I)> | 16.4 | 3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.6 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5. |
