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 |
