3CKT
HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic 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 21 21 21 |
Unit cell lengths | 52.018, 57.581, 61.365 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.650 |
R-factor | 0.185 |
Rwork | 0.183 |
R-free | 0.23900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2pqz |
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 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.052 | 0.350 |
Number of reflections | 22526 | |
<I/σ(I)> | 26.1 | 2.7 |
Completeness [%] | 98.8 | 89.4 |
Redundancy | 4.4 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 3.5M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |