1IZI
Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-08-10 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.802 |
| Spacegroup name | P 61 |
| Unit cell lengths | 61.788, 61.788, 82.821 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.450 - 2.150 |
| R-factor | 0.19202 |
| Rwork | 0.189 |
| R-free | 0.24797 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1izh |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.279 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.230 |
| High resolution limit [Å] | 2.100 * | 2.150 |
| Rmerge | 0.060 | 0.323 |
| Number of reflections | 9695 | |
| <I/σ(I)> | 19.76 | |
| Completeness [%] | 98.9 | 99.9 |
| Redundancy | 5.62 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 * | 4 * | MES, EDTA, DTT, NaCl, pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | MES | 25 (mM) | pH6.0 |
| 2 | 1 | drop | glycerol | 10 (%(v/v)) | |
| 3 | 1 | drop | EDTA | 1 (mM) | |
| 4 | 1 | drop | dithiothreitol | 1 (mM) | |
| 5 | 1 | drop | protein | 2-5 (mg/ml) | |
| 6 | 1 | reservoir | 0.7-1.0 (M) | ||
| 7 | 1 | reservoir | MES | 100 (mM) | pH6.0 |
| 8 | 1 | reservoir | 3 (mM) | ||
| 9 | 1 | reservoir | dithiothreitol | 10 (mM) |
