7XSC

Crystal structure of SARS-CoV-2 spike receptor binding domain bound with P5S-2B10

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	2021-06-26
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	87.420, 109.186, 174.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.310 - 2.880
R-factor	0.2027
Rwork	0.200
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m0j
RMSD bond length	0.005
RMSD bond angle	0.934
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	2.970
High resolution limit [Å]	2.880	7.150	2.900
Rmerge	0.203	0.070	0.955
Rmeas	0.237	0.078	1.058
Rpim	0.102	0.035	0.450
Number of reflections	38194	2680	2531
<I/σ(I)>	4.4
Completeness [%]	99.4	96.8	99.8
Redundancy	5.5	4.9	5.8
CC(1/2)	0.952	0.994	0.546

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2M Magnesium sulfate heptahydrate, 17% w/v Polyethylene glycol 3350