6DV0
HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 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 | 2016-10-23 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.719, 86.109, 46.193 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.200 |
Rwork | 0.150 |
R-free | 0.18570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nu3 |
RMSD bond length | 0.013 |
RMSD bond angle | 0.032 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL (2014) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.240 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.085 | 0.370 |
Number of reflections | 67382 | 3797 |
<I/σ(I)> | 20.1 | 3.4 |
Completeness [%] | 91.1 | 52.1 |
Redundancy | 6.9 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 298 | 0.90M NaCl, 0.1M Sodium Cacodylate pH 6.4 |