4J5J
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Amprenavir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-13 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.84999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 28.717, 65.798, 93.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 9.910 - 1.800 |
R-factor | 0.19015 |
Rwork | 0.187 |
R-free | 0.24279 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ucb |
RMSD bond length | 0.024 |
RMSD bond angle | 2.108 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.440 | 1.860 |
High resolution limit [Å] | 1.800 | 2.270 | 1.800 |
Rmerge | 0.073 | 0.468 | |
Number of reflections | 16791 | ||
<I/σ(I)> | 19.3 | 2.1 | |
Completeness [%] | 97.6 | 100 | 80 |
Redundancy | 4.5 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 298 | 1.67 M sodium chloride, 67 mM citrate/phosphate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |