6DV4
HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities 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 | 2016-08-12 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.755, 86.229, 46.181 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.140 |
Rwork | 0.173 |
R-free | 0.19620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nu3 |
RMSD bond length | 0.013 |
RMSD bond angle | 0.031 |
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 | 1.180 |
High resolution limit [Å] | 1.140 | 1.140 |
Rmerge | 0.078 | 0.303 |
Number of reflections | 78843 | |
<I/σ(I)> | 23.3 | 3.3 |
Completeness [%] | 91.2 | 52.6 |
Redundancy | 7.7 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.95 M NaCl and 0.1M Sodium Acetate , pH |