1A9M
G48H MUTANT OF HIV-1 PROTEASE IN COMPLEX WITH A PEPTIDIC INHIBITOR U-89360E
Experimental procedure
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 1996-04 |
Detector | SIEMENS |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 58.500, 88.200, 94.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 8.000 - 2.300 |
R-factor | 0.185 |
Rwork | 0.185 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1gno |
RMSD bond length | 0.013 |
RMSD bond angle | 28.500 * |
Data reduction software | SAINT |
Data scaling software | SAINT |
Phasing software | X-PLOR (3.1) |
Refinement software | X-PLOR (3.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.073 * | 0.320 * |
Total number of observations | 25380 * | |
Number of reflections | 8697 | |
<I/σ(I)> | 15 | 3 |
Completeness [%] | 78.0 | 52.6 |
Redundancy | 3 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 6.8 | THE PROTEIN SOLUTION CONTAINED 6.5 MG/ML MUTANT HIV-1 PROTEASE IN 20 MM SODIUM ACETATE, 1 MM DITHIOTHREITOL, PH 5.5, WITH A 10-FOLD MOLAR EXCESS OF INHIBITOR. THE RESERVOIR SOLUTIONS FOR THE VAPOR DIFFUSION CONTAINED 10% DIMETHYLSULFOXIDE, 30 MM B-MERCAPTOETHANOL AND 4% 2-PROPANOL IN ADDITION TO THE PRECIPITANT. THE MOST FAVORABLE CRYSTALLIZATION CONDITIONS WERE 42% SATURATED AMMONIUM SULFATE, PH 6.8., vapor diffusion |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 6.5 (mg/ml) | |
2 | 1 | drop | sodium acetate | 20 (mM) | |
3 | 1 | drop | dithiothreitol | 1 (mM) | |
4 | 1 | drop | inhibitor | 10-fold molar excess | |
5 | 1 | reservoir | dimethylsulfoxide | 10 (%) | |
6 | 1 | reservoir | beta-mercaptoethanol | 30 (mM) | |
7 | 1 | reservoir | 2-propanol | 4 (%) | |
8 | 1 | reservoir | ammonium sulfate | 42 (%sat) |