6BZ2
Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
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 | 2014-04-02 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.8 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 59.043, 86.426, 45.932 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.670 |
R-factor | 0.1989 |
Rwork | 0.195 |
R-free | 0.26270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nu3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.026 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.730 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.071 | 0.484 |
Number of reflections | 27851 | |
<I/σ(I)> | 18.1 | 4.8 |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.1 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.65 M NaCl, 0.1 M Na Acetate, pH 5.5 |