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8SMI

Crystal structure of antibody WRAIR-2123 in complex with SARS-CoV-2 receptor binding domain

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-E
Synchrotron siteAPS
Beamline24-ID-E
Temperature [K]100
Detector technologyPIXEL
Collection date2021-06-23
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9792
Spacegroup nameP 21 2 21
Unit cell lengths39.290, 94.430, 201.310
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution44.410 - 3.500
R-factor0.2444
Rwork0.242
R-free0.29490
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.004
RMSD bond angle0.697
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0003.710
High resolution limit [Å]3.5003.500
Number of reflections165722649
<I/σ(I)>5.1
Completeness [%]90.1
Redundancy3.4
CC(1/2)0.8900.830
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2910.12 M alcohol mixture (1,6-Hexanediol; 1-Butanol; 1,2-Propanediol; 2-Propanol; 1,4-Butanediol; 1,3-Propanediol), 0.1M buffer system 3 (Tris base and BICINE, pH 8.5), 50% precipitant mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350), 0.1 M Manganese(II) chloride tetrahydrate

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