3WNE
Cyclic hexapeptide PKIDNG in complex with HIV-1 integrase
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 | 2009-08-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 32 |
| Unit cell lengths | 49.680, 49.680, 102.930 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.700 - 1.700 |
| R-factor | 0.19667 |
| Rwork | 0.195 |
| R-free | 0.22775 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.855 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.700 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.060 | 0.377 |
| Number of reflections | 29394 | |
| <I/σ(I)> | 4.2 | |
| Completeness [%] | 99.1 | 86.6 |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 1.8M AMMONIUM SULFATE, 0.15M SODIUM CITRATE, 5mM CADMIUM CHLORIDE , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
