3I2L
Crystal structure of a chemically synthesized [allo-Ile50/50']HIV-1 protease molecule complexed with MVT-101 reduced isostere inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2008-12-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.139, 58.084, 61.525 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.500 |
R-factor | 0.2019 |
Rwork | 0.200 |
R-free | 0.23872 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.663 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.052 | 0.457 |
Number of reflections | 30023 | |
<I/σ(I)> | 23.52 | 3.16 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 5.9 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M citrate, 0.2M sodium phosphate, 30% (w/v) ammonium sulfate, 10% (v/v) DMSO , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |