3VQE
HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
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 | 2008-04-22 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9567 |
| Spacegroup name | P 32 |
| Unit cell lengths | 49.460, 49.460, 103.230 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.826 - 1.700 |
| R-factor | 0.1995 |
| Rwork | 0.198 |
| R-free | 0.22150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.495 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine: dev_986)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.047 | 0.290 |
| Number of reflections | 30896 | |
| <I/σ(I)> | 31.68 | 6.15 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 5.6 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 295 | 1.6M AmSO4, 0.1M Na Citrate pH 4.6, 50mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
