3GGU
HIV PR drug resistant patient's variant in complex with darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-10 |
| Detector | SBC-3 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.593, 62.593, 81.923 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.610 - 1.800 |
| R-factor | 0.20645 |
| Rwork | 0.204 |
| R-free | 0.24606 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1u8g |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.548 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.031 | 0.200 |
| Number of reflections | 16954 | |
| <I/σ(I)> | 42.6 | 7.18 |
| Completeness [%] | 99.2 | 99.9 |
| Redundancy | 5.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 292 | Cpr=5mg/ml, inhibitor:protein = 5:1, reservoir: 0.8M Ammonium Sulfate, 0.1M Sodim Acetate, drops: 2+1ul , pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
