2FGU
X-ray crystal structure of HIV-1 Protease T80S variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-11-05 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.500, 57.930, 61.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.220 - 2.000 |
R-factor | 0.17911 |
Rwork | 0.176 |
R-free | 0.23235 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1f7a |
RMSD bond length | 0.008 |
RMSD bond angle | 1.613 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 42.220 |
High resolution limit [Å] | 2.000 |
Rmerge | 0.073 |
Number of reflections | 12625 |
<I/σ(I)> | 8.2 |
Completeness [%] | 99.1 |
Redundancy | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.126 M Sodium Phosphate pH 6.2, 0.063 M Sodium Citrate, 23-24% Ammonium Sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |