8AAA
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 | 2021-05-13 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 112.200, 112.200, 35.534 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.580 - 1.900 |
| R-factor | 0.2272 |
| Rwork | 0.227 |
| R-free | 0.23570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cjf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 97.168 | 97.168 | 2.068 |
| High resolution limit [Å] | 1.848 | 6.039 | 1.848 |
| Rmerge | 0.247 | 0.093 | 1.693 |
| Rmeas | 0.254 | 0.096 | 1.751 |
| Rpim | 0.058 | 0.022 | 0.442 |
| Total number of observations | 266723 | 12351 | 10644 |
| Number of reflections | 13749 | 685 | 686 |
| <I/σ(I)> | 9.3 | 23.7 | 1.9 |
| Completeness [%] | 91.5 | 100 | 65.2 |
| Redundancy | 19.4 | 18 | 15.5 |
| CC(1/2) | 0.996 | 0.998 | 0.863 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 22% PEGSM, 2% Glycerol, 0.01M CoCl2, 0.2M MgCl2, 0.1M Bis TRIS |
