2Q64
HIV-1 PR mutant in complex with nelfinavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM16 |
| Synchrotron site | ESRF |
| Beamline | BM16 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-02-02 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.168, 62.168, 82.179 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.500 |
| R-factor | 0.1828 |
| Rwork | 0.179 |
| R-free | 0.25772 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u8g |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.431 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.090 | 0.422 |
| Number of reflections | 6313 | |
| <I/σ(I)> | 7 | 1.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
