9WP8
Crystal structure of the SARS-CoV-2 spike protein HR1 in complex with a designed peptide inhibitor dP-S2FI-0089 at 3.1 angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2024-12-20 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.640, 63.791, 63.856 |
| Unit cell angles | 64.46, 64.54, 80.66 |
Refinement procedure
| Resolution | 30.680 - 3.100 |
| R-factor | 0.2394 |
| Rwork | 0.237 |
| R-free | 0.29040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.385 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.940 |
| High resolution limit [Å] | 2.850 | 6.330 | 2.850 |
| Rmerge | 0.074 | 0.028 | 0.590 |
| Number of reflections | 16235 | 1426 | 1479 |
| <I/σ(I)> | 328.8 | ||
| Completeness [%] | 95.8 | ||
| Redundancy | 3.1 | ||
| CC(1/2) | 0.841 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | Ammonium Acetate,Sodium Citrate: HCl, pH 5.6,PEG 4000 |
