7Z8O
Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-24 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.163, 55.692, 82.718 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.200 - 0.960 |
| R-factor | 0.1528 |
| Rwork | 0.152 |
| R-free | 0.16910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ch5 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.117 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.200 | 46.200 | 0.980 |
| High resolution limit [Å] | 0.960 | 5.260 | 0.960 |
| Rmerge | 0.061 | 0.045 | 1.627 |
| Rmeas | 0.062 | 0.047 | 1.776 |
| Rpim | 0.014 | 0.010 | 0.685 |
| Total number of observations | 2313853 | 18059 | 34008 |
| Number of reflections | 123986 | 895 | 5517 |
| <I/σ(I)> | 19.6 | 69 | 0.9 |
| Completeness [%] | 99.2 | 100 | 90.4 |
| Redundancy | 18.7 | 20.2 | 6.2 |
| CC(1/2) | 1.000 | 0.999 | 0.374 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 22 %v/v PEGSB, 0.1 M Na Phos Cit 5.5 pH |
