5JFP
HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF 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 | 2014-04-02 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.100, 86.140, 45.949 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.490 |
| R-factor | 0.2146 |
| Rwork | 0.213 |
| R-free | 0.23740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.026 |
| Data reduction software | HKL-2000 (98.705a) |
| Data scaling software | HKL-2000 (98.705a) |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.540 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.097 | 0.492 |
| Number of reflections | 36868 | |
| <I/σ(I)> | 11.8 | 4.5 |
| Completeness [%] | 97.5 | 96.1 |
| Redundancy | 4.8 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.7M NaCl, 0.1 M Na Acetate, pH 5.5 |
