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 |