3NF9
Structural basis for a new mechanism of inhibition of HIV 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 | 2009-11-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.98 |
Spacegroup name | P 31 |
Unit cell lengths | 71.379, 71.379, 66.598 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.690 - 1.950 |
R-factor | 0.16579 |
Rwork | 0.164 |
R-free | 0.20753 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.026 |
RMSD bond angle | 2.313 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0062) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.700 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.067 | 0.411 |
Number of reflections | 30299 | |
<I/σ(I)> | 14.9 | 4.2 |
Completeness [%] | 99.9 | 98.1 |
Redundancy | 5.4 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.3 | 293 | 1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K |