4NPT
Crystal Structure of HIV-1 Protease Multiple Mutant P51 Complexed with Darunavir
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 | 2012-06-29 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 46.804, 46.804, 100.627 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.160 - 1.660 |
| R-factor | 0.19077 |
| Rwork | 0.189 |
| R-free | 0.22632 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uf3 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.326 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.720 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.081 | 0.422 |
| Number of reflections | 13867 | |
| <I/σ(I)> | 18.5 | 3.3 |
| Completeness [%] | 99.4 | 98.3 |
| Redundancy | 8.3 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 0.1 M HEPES sodium, 0.8 M Potassium sodium tartrate tetrahydrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP |
