9CPP

Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies M22-17 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 41 21 2
Unit cell lengths	110.267, 110.267, 225.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.310 - 3.190
R-factor	0.2342
Rwork	0.232
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.462
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	3.240
High resolution limit [Å]	3.190	8.640	3.190
Rmerge	0.237	0.087	1.534
Rmeas	0.245	0.090	1.587
Rpim	0.058	0.020	0.375
Total number of observations	342330
Number of reflections	23711	1360	1177
<I/σ(I)>	5.6
Completeness [%]	98.7	99.9	98.7
Redundancy	14.4	18.7	13.4
CC(1/2)	0.985	0.998	0.543

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