3TKG
crystal structure of HIV model protease precursor/saquinavir complex
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 | 2011-04-29 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 80.074, 88.940, 60.168 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.360 |
R-factor | 0.1629 |
Rwork | 0.160 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3oxc |
RMSD bond length | 0.010 |
RMSD bond angle | 0.030 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.850 | 1.410 |
High resolution limit [Å] | 1.360 | 1.710 | 1.360 |
Rmerge | 0.049 | 0.112 | 0.459 |
Number of reflections | 87215 | ||
<I/σ(I)> | 34.1 | 20.5 | 2.6 |
Completeness [%] | 93.5 | 98.3 | 59.7 |
Redundancy | 6.6 | 7.6 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | 0.65M Ammonium Chloride, 0.1M Sodium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |