6PU8
Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Collection date | 2016-11-21 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5406 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.631, 87.438, 46.429 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| Rwork | 0.186 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e5j |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.027 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.037 | 0.481 |
| Number of reflections | 22743 | 2253 |
| <I/σ(I)> | 29.4 | 2.2 |
| Completeness [%] | 98.0 | 99 |
| Redundancy | 3.9 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.1 M MES, 1.0 M NaCl, pH 6.0 |
