9B2H
HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group
This is a non-PDB format compatible entry.
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 | PIXEL |
| Collection date | 2018-10-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.576, 85.877, 46.312 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.360 - 1.320 |
| R-factor | 0.13174 |
| Rwork | 0.130 |
| R-free | 0.16358 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.173 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.370 |
| High resolution limit [Å] | 1.320 | 2.840 | 1.320 |
| Rmerge | 0.089 | 0.086 | 0.512 |
| Rmeas | 0.098 | 0.094 | 0.571 |
| Rpim | 0.040 | 0.039 | 0.248 |
| Total number of observations | 296116 | ||
| Number of reflections | 51438 | 5641 | 3856 |
| <I/σ(I)> | 19.5 | ||
| Completeness [%] | 93.6 | 97 | 71.5 |
| Redundancy | 5.8 | 5.7 | 4.8 |
| CC(1/2) | 0.983 | 0.982 | 0.874 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.7M NaCl, 0.1M Sodium Acetate, pH 5.5 |
