1AID
STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 287 |
| Detector technology | AREA DETECTOR |
| Collection date | 1992-05 |
| Detector | SIEMENS |
| Spacegroup name | P 41 |
| Unit cell lengths | 50.200, 50.200, 100.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 7.000 - 2.200 |
| R-factor | 0.174 |
| Rwork | 0.174 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hvp |
| RMSD bond length | 0.011 |
| RMSD bond angle | 27.000 * |
| Data reduction software | BUDDHA |
| Data scaling software | XENGEN |
| Phasing software | X-PLOR (2.0) |
| Refinement software | X-PLOR (2.0) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 9999.000 * |
| High resolution limit [Å] | 2.200 |
| Rmerge | 0.063 |
| Total number of observations | 29425 * |
| Number of reflections | 9988 |
| Completeness [%] | 93.0 |
| Redundancy | 2.9 |
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 | 2.50 (mg/ml) | |
| 2 | 1 | drop | DTT | 0.50 (mM) | |
| 3 | 1 | drop | EDTA | 0.50 (mM) | |
| 4 | 1 | drop | UCSF8 | 200 (mM) | saturating concentration |
| 5 | 1 | drop | 0.50 (M) | ||
| 6 | 1 | drop | sodium acetate | 10.0 (mM) | |
| 7 | 1 | reservoir | 1.0 (M) | ||
| 8 | 1 | reservoir | sodium acetate | 20.0 (mM) |
