2QNN
HIV-1 protease in complex with a multiple decorated 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] | 113 |
| Detector technology | CCD |
| Collection date | 2007-03-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97803 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.384, 86.179, 46.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.480 |
| R-factor | 0.1699 |
| Rwork | 0.170 |
| R-free | 0.19250 |
| Structure solution method | AB INITIO |
| Starting model (for MR) | 2pqz |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.027 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.510 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.048 | 0.287 |
| Number of reflections | 38945 | |
| <I/σ(I)> | 23.5 | 3.71 |
| Completeness [%] | 99.5 | 96.4 |
| Redundancy | 3.5 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 2.25M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
