5IVT
Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-07-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.480, 85.930, 46.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.220 - 1.150 |
R-factor | 0.1843 |
Rwork | 0.184 |
R-free | 0.19280 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.011 |
RMSD bond angle | 1.210 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.221 | 46.221 | 1.220 |
High resolution limit [Å] | 1.153 | 3.650 | 1.150 |
Rmerge | 0.029 | 0.582 | |
Rmeas | 0.067 | 0.035 | 0.691 |
Rpim | 0.027 | 0.014 | 0.270 |
Total number of observations | 524528 | 16876 | 76022 |
Number of reflections | 82609 | ||
<I/σ(I)> | 15.5 | 51.9 | 2.8 |
Completeness [%] | 99.8 | 99.1 | 100 |
Redundancy | 6.3 | 6 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | NaCl |