3UFN
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-02-18 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 28.830, 66.260, 93.167 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.450 |
R-factor | 0.1734 |
Rwork | 0.173 |
R-free | 0.22510 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.029 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 | 1.500 |
High resolution limit [Å] | 1.450 | 1.830 | 1.450 |
Rmerge | 0.174 | 0.338 | |
Number of reflections | 31811 | ||
<I/σ(I)> | 10.7 | 3.1 | |
Completeness [%] | 98.9 | 100 | 95.4 |
Redundancy | 6.2 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 3.8 | 298 | 0.93M sodium chloride and 30mM citrate-phosphate buffer, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |