7XSB

Crystal structure of SARS-CoV-2 spike receptor binding domain bound with P5S-3B11 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-23
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	127.766, 85.732, 136.623
Unit cell angles	90.00, 90.39, 90.00

Refinement procedure

Resolution	46.820 - 3.200
R-factor	0.2609
Rwork	0.258
R-free	0.32430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m0j
RMSD bond length	0.010
RMSD bond angle	1.235
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.270
High resolution limit [Å]	3.200	7.880	3.200
Rmerge	0.171	0.086	1.037
Rmeas	0.278	0.093	1.147
Rpim	0.107	0.036	0.477
Number of reflections	48152	3355	2992
<I/σ(I)>	2.8
Completeness [%]	98.5	98.8	92.3
Redundancy	6.4	6.6	4.8
CC(1/2)	0.975	0.993	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.05M Citric acid pH 4.4, 0.05M BIS-TRIS propane, 16% w/v Polyethylene glycol 3350