8C3E

Engineered mini-protein LCB2 (blocking ligand of SARS-Cov-2 spike protein)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-07
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 31 2 1
Unit cell lengths	57.817, 57.817, 41.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.070 - 2.100
R-factor	0.2202
Rwork	0.211
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.362
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.070	2.141
High resolution limit [Å]	2.100	2.105
Rmerge	0.156	0.610
Rmeas	0.164	0.641
Rpim	0.051	0.194
Number of reflections	4881	234
<I/σ(I)>	16	4
Completeness [%]	99.9	100
Redundancy	10.2	10.7
CC(1/2)	0.997	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	291	0.1M Sodium acetate ph4.8, 50mM Ammonium Sulfate, 5% PEG4000