5JG1
HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1')
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 | 2016-02-28 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.040, 86.406, 45.987 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.160 |
| R-factor | 0.1584 |
| Rwork | 0.157 |
| R-free | 0.19190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 0.030 |
| Data reduction software | HKL-2000 (98.705a) |
| Data scaling software | HKL-2000 (98.705a) |
| Phasing software | PHASER |
| Refinement software | SHELXL (2014/7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.200 |
| High resolution limit [Å] | 1.160 | 1.160 |
| Rmerge | 0.098 | 0.444 |
| Number of reflections | 77803 | |
| <I/σ(I)> | 19.2 | 2 |
| Completeness [%] | 94.9 | 64.3 |
| Redundancy | 7.7 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.25 M NaCl, 0.1M Acetate, pH 5.5 |
