3ZSQ
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 MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-31 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 31 |
Unit cell lengths | 70.965, 70.965, 67.685 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 61.460 - 1.700 |
R-factor | 0.16292 |
Rwork | 0.161 |
R-free | 0.19991 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nf7 |
RMSD bond length | 0.029 |
RMSD bond angle | 2.372 |
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] | 67.700 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.100 | 0.290 |
Number of reflections | 41971 | |
<I/σ(I)> | 11.3 | 4.8 |
Completeness [%] | 99.9 | 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. |