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. |