3HAU
Crystal structure of chemically synthesized HIV-1 protease with reduced isostere MVT-101 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2006-07-30 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97934 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.013, 58.401, 61.466 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.300 |
R-factor | 0.18027 |
Rwork | 0.179 |
R-free | 0.21494 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.792 |
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] | 50.000 | 1.350 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.056 | 0.486 |
Number of reflections | 44991 | |
<I/σ(I)> | 25.42 | 1.8 |
Completeness [%] | 97.9 | 91.2 |
Redundancy | 5.1 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M citrate, 0.2 M sodium phosphate, 30% (v/v) ammonium sulfate, 10% (v/v) DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |