6VCE
HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2019-08-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.904, 86.207, 46.090 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.480 - 1.180 |
| R-factor | 0.1365 |
| Rwork | 0.136 |
| R-free | 0.15530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.559 |
| Data reduction software | HKL-2000 (0.716.1) |
| Data scaling software | HKL-2000 (0.716.1) |
| Phasing software | PHASER (4.064 Datablock id: mmcif_pdbx.dic) |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.220 |
| High resolution limit [Å] | 1.180 | 2.540 | 1.180 |
| Rmerge | 0.082 | 0.069 | 0.358 |
| Rmeas | 0.090 | 0.075 | 0.441 |
| Rpim | 0.035 | 0.030 | 0.251 |
| Total number of observations | 403399 | ||
| Number of reflections | 72509 | 8076 | 4238 |
| <I/σ(I)> | 12.2 | ||
| Completeness [%] | 93.6 | 99.3 | 55.5 |
| Redundancy | 5.6 | 6.3 | 2.1 |
| CC(1/2) | 0.995 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 298 | 1.8 M sodium chloride, 0.1 M sodium acetate pH 6.2; Starting protein concentration was 4.2 mg/mL and inhibitors were complexed at 5:1 molar ratio |
