2PYM
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 | 62.218, 62.218, 81.415 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 54.230 - 1.900 |
| R-factor | 0.19523 |
| Rwork | 0.193 |
| R-free | 0.24378 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u8g |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.278 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.230 | 1.890 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.053 | 0.193 |
| Number of reflections | 16412 | |
| <I/σ(I)> | 7.2 | 2.4 |
| Completeness [%] | 98.5 | 98.5 |
| Redundancy | 7.3 |
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 |
