9CPS

Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies M22-91 and CC12.3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	55.637, 103.317, 135.531
Unit cell angles	90.00, 99.59, 90.00

Refinement procedure

Resolution	48.020 - 3.030
R-factor	0.2166
Rwork	0.215
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.433
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5127: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.070
High resolution limit [Å]	3.020	8.190	3.020
Rmerge	0.276	0.063	1.301
Rmeas	0.299	0.069	1.412
Rpim	0.114	0.028	0.544
Total number of observations	197924
Number of reflections	29283	1524	1450
<I/σ(I)>	3.3
Completeness [%]	99.8	100	98.2
Redundancy	6.8	6	6.5
CC(1/2)	0.973	0.996	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M sodium citrate citric acid buffer (pH 4.33), 25% (v/v) polyethylene glycol 200, and 7% (w/v) polyethylene glycol 6000