2ZGA
HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 196 |
Detector technology | CCD |
Collection date | 2007-06-29 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.91841 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 62.625, 62.625, 82.303 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 1.650 |
R-factor | 0.225 |
Rwork | 0.224 |
R-free | 0.27400 |
Structure solution method | AB INITIO |
Starting model (for MR) | 2PQZ(monomer) |
RMSD bond length | 0.007 |
RMSD bond angle | 0.023 |
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 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.080 | 0.386 |
Number of reflections | 11774 | |
<I/σ(I)> | 23.2 | 4.3 |
Completeness [%] | 97.8 | 96.2 |
Redundancy | 6.9 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 3M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |