5WLO
a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.475, 86.034, 45.877 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.270 |
| Rwork | 0.159 |
| R-free | 0.20540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i6o |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.033 |
| 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 | 1.320 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmerge | 0.064 | 0.507 |
| Number of reflections | 61214 | |
| <I/σ(I)> | 26.6 | 2.4 |
| Completeness [%] | 98.9 | 89.4 |
| Redundancy | 6 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 298 | 1.25 M NaCl, 0.1 M Acetate, pH 4.4 |
