3DK1
Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-11-20 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.003, 86.338, 45.833 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.070 |
R-factor | 0.1519 |
Rwork | 0.150 |
R-free | 0.17690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qci |
RMSD bond length | 0.015 |
RMSD bond angle | 0.034 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.110 |
High resolution limit [Å] | 1.070 | 1.070 |
Rmerge | 0.070 | 0.418 |
Number of reflections | 90315 | |
<I/σ(I)> | 14.6 | 2.1 |
Completeness [%] | 88.1 | 51.3 |
Redundancy | 3.6 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 4.2 | 298 | Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.5M sodium chloride. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K |