7XSA

Crystal structure of SARS-CoV-2 spike receptor binding domain bound with P2S-2E9 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	80.951, 70.800, 127.800
Unit cell angles	90.00, 95.98, 90.00

Refinement procedure

Resolution	32.410 - 2.200
R-factor	0.2338
Rwork	0.231
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m0j
RMSD bond length	0.009
RMSD bond angle	1.151
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	2.250
High resolution limit [Å]	2.200	5.420	2.200
Rmerge	0.098	0.049	1.286
Rmeas	0.108	0.054	1.466
Rpim	0.045	0.022	0.690
Total number of observations	408404
Number of reflections	72654	5003	4726
<I/σ(I)>	5.5
Completeness [%]	99.1	99.3	97.2
Redundancy	5.6	5.8	4
CC(1/2)	0.991	0.998	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	15% v/v 2-Propanol, 0.1M Sodium citrate tribasic dihydrate pH 4.8, 11% w/v Polyethylene glycol 10000