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8AAA

Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04
Synchrotron siteDiamond
BeamlineI04
Temperature [K]100
Detector technologyPIXEL
Collection date2021-05-13
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.9795
Spacegroup nameP 32 2 1
Unit cell lengths112.200, 112.200, 35.534
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution48.580 - 1.900
R-factor0.2272
Rwork0.227
R-free0.23570
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)7cjf
RMSD bond length0.008
RMSD bond angle0.930
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareBUSTER (2.10.4)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]97.16897.1682.068
High resolution limit [Å]1.8486.0391.848
Rmerge0.2470.0931.693
Rmeas0.2540.0961.751
Rpim0.0580.0220.442
Total number of observations2667231235110644
Number of reflections13749685686
<I/σ(I)>9.323.71.9
Completeness [%]91.510065.2
Redundancy19.41815.5
CC(1/2)0.9960.9980.863
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP29422% PEGSM, 2% Glycerol, 0.01M CoCl2, 0.2M MgCl2, 0.1M Bis TRIS

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PDB entries from 2024-07-17

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