2R43
I50V HIV-1 protease in complex with an amino 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 | 57.917, 85.953, 46.261 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.580 |
R-factor | 0.1714 |
Rwork | 0.170 |
R-free | 0.20720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2pwc |
RMSD bond length | 0.007 |
RMSD bond angle | 0.024 |
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 | 1.610 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.090 | 0.375 |
Number of reflections | 31985 | |
<I/σ(I)> | 13.5 | 2.5 |
Completeness [%] | 99.1 | 90.6 |
Redundancy | 4.4 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 2.5M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |