3QRS
HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-25 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.900, 86.170, 46.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.922 - 1.590 |
| R-factor | 0.2138 |
| Rwork | 0.212 |
| R-free | 0.24320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pqz |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.143 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Number of reflections | 30476 | |
| <I/σ(I)> | 21 | 6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | 700mM NaCl, 100mM Na citrate pH 5.5, 100mM DTT, 3mM NaN3, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
