3I6O
Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2007-03-21 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.764, 86.328, 45.976 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.170 |
R-factor | 0.1614 |
Rwork | 0.159 |
R-free | 0.19570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b7v |
RMSD bond length | 0.014 |
RMSD bond angle | 0.034 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.210 |
High resolution limit [Å] | 1.170 | 1.170 |
Rmerge | 0.108 | 0.457 |
Number of reflections | 72239 | |
<I/σ(I)> | 14.7 | 2.4 |
Completeness [%] | 90.0 | 52.6 |
Redundancy | 6.5 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | Protein solution: 1:15 molar ratio of protease at 2.0 mg/mL and inhibitor GRL-0216A dissolved in dimethylsulfoxide (DMSO). Reservoir solution: 5% Glycerol, 0.5 M NaI in 0.2 M MES buffer, pH 6.0. Crystal mounted on a nylon loop in the liquid nitrogen with additional 28% v/v Glycerol as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 298K |