6C8Y
D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-02-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.118, 86.410, 45.793 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.792 - 1.942 |
| R-factor | 0.1756 |
| Rwork | 0.173 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.002 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.800 | 1.970 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmeas | 0.119 | 0.671 |
| Number of reflections | 17966 | 874 |
| <I/σ(I)> | 13.9 | 2.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298 | 15 mg/mL protein, 3.75 mg/mL ligand, 25% DMF, 100 mM Tris, pH 7.4, 400 mM sodium chloride |
