1MRW
Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2001-03-20 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.083, 85.993, 46.523 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 * - 2.000 |
Rwork | 0.218 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hpx |
RMSD bond length | 0.006 * |
RMSD bond angle | 1.310 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 * | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.103 * | |
Total number of observations | 126994 * | |
Number of reflections | 16090 | |
<I/σ(I)> | 11.8 | 2.3 |
Completeness [%] | 98.3 | 88.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 * | 298 | MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | MOPS | 100 (mM) | pH7.0 |
2 | 1 | reservoir | 250 (mM) | ||
3 | 1 | reservoir | dithiothreitol | 10 (mM) | |
4 | 1 | reservoir | 3 (mM) | ||
5 | 1 | drop | protein | 6 (mg/ml) | |
6 | 1 | drop | sodium acetate | 1 (mM) | pH5.0 |
7 | 1 | drop | 2 (mM) |