7B3O

Crystal structure of the SARS-CoV-2 RBD in complex with STE90-C11 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	195.756, 87.420, 57.059
Unit cell angles	90.00, 100.61, 90.00

Refinement procedure

Resolution	48.100 - 2.000
R-factor	0.1859
Rwork	0.185
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bwy
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.100	48.100	2.050
High resolution limit [Å]	2.000	9.170	2.000
Rmerge	0.159	0.096	1.894
Rmeas	0.173	0.105	2.054
Rpim	0.066	0.041	0.787
Total number of observations	437879	5050	30207
Number of reflections	63906	706	4501
<I/σ(I)>	6.7	17.3	1.2
Completeness [%]	100.0	99.4	100
Redundancy	6.9	7.2	6.7
CC(1/2)	0.985	0.979	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	13.3% (w/v) polyethylene glycol 6,000, 0.1M MES pH 5.6 0.24M tri sodium citrate