9CPQ

Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies M22-44 and CC12.3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	109.917, 109.917, 225.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 2.880
R-factor	0.2048
Rwork	0.202
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.525
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	2.930
High resolution limit [Å]	2.880	7.810	2.880
Rmerge	0.286	0.048	2.884
Rmeas	0.292	0.049	2.971
Rpim	0.058	0.010	0.696
Total number of observations	795973
Number of reflections	32161	1806	1543
<I/σ(I)>	4.8
Completeness [%]	100.0	99.9	99.5
Redundancy	24.7	23.1	15.9
CC(1/2)	0.997	0.998	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M sodium citrate citric acid buffer (pH 3.83), 25% (v/v) polyethylene glycol 200, and 9% (w/v) polyethylene glycol 6000