2HS1
Ultra-high resolution X-ray crystal structure of HIV-1 protease V32I mutant with TMC114 (darunavir) inhibitor
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 | 2005-07-12 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 28.700, 65.923, 92.534 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 0.840 |
| R-factor | 0.1242 |
| Rwork | 0.124 |
| R-free | 0.14900 |
| Structure solution method | AB INITIO |
| RMSD bond length | 0.017 |
| RMSD bond angle | 0.039 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 0.870 |
| High resolution limit [Å] | 0.840 | 0.840 |
| Number of reflections | 131172 | |
| Completeness [%] | 85.3 | 67.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 295 | 1-1.5 M NaCl; Molar Protein:Inhibitor ratio = 1:20, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
