3AID
A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 287 |
| Detector technology | AREA DETECTOR |
| Collection date | 1995-01 |
| Detector | SIEMENS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.100, 61.000, 63.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 7.000 - 2.500 |
| R-factor | 0.18 |
| Rwork | 0.180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hvp |
| RMSD bond length | 0.021 |
| RMSD bond angle | 30.100 * |
| Data reduction software | SIEMENS |
| Data scaling software | SIEMENS |
| Phasing software | X-PLOR (2.0) |
| Refinement software | X-PLOR (2.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | |
| High resolution limit [Å] | 2.500 | 2.500 * |
| Rmerge | 0.081 | 0.151 * |
| Number of reflections | 14215 | |
| Completeness [%] | 87.0 | 61.1 * |
| Redundancy | 2.2 | 1.3 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 5.4 | 23 * | pH 5.4 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | HIV-1 PR | 5.0 (mg/ml) | |
| 2 | 1 | drop | dithiothreitol | 1.0 (mM) | |
| 3 | 1 | drop | EDTA | 1.0 (mM) | |
| 4 | 1 | drop | UCSF | 400 (mM) | |
| 5 | 1 | reservoir | 1.0 (M) | ||
| 6 | 1 | reservoir | sodium acetate | 20.0 (mM) |
