3ZSO
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based 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 | 2010-02-12 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 31 |
Unit cell lengths | 71.063, 71.063, 67.027 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 61.540 - 1.750 |
R-factor | 0.16524 |
Rwork | 0.163 |
R-free | 0.20904 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nf7 |
RMSD bond length | 0.026 |
RMSD bond angle | 2.262 |
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] | 61.500 | 1.840 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.060 | 0.460 |
Number of reflections | 38159 | |
<I/σ(I)> | 18.2 | 3.8 |
Completeness [%] | 98.5 | 99.4 |
Redundancy | 5.7 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 1.7 M AMMONIUM SULFATE, 0.1 M SODIUM ACETATE PH 5.3, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K |