3ST5
Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A
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 | 2011-02-23 |
Detector | MAR SCANNER 225 MM PLATE |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.390, 86.552, 45.846 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.450 |
R-factor | 0.1565 |
Rwork | 0.157 |
R-free | 0.21920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nu3 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.029 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.500 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.072 | 0.418 |
Number of reflections | 41487 | |
<I/σ(I)> | 16 | 2 |
Completeness [%] | 98.4 | 88.5 |
Redundancy | 4.6 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | 1.2 M ammonium chloride, 0.1 M sodium acetate buffer, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |