9PSN

Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies BoWLB-105 and CC12.3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92009
Spacegroup name	P 1
Unit cell lengths	55.130, 100.855, 127.536
Unit cell angles	87.92, 79.18, 89.89

Refinement procedure

Resolution	42.020 - 2.540
R-factor	0.203
Rwork	0.202
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.530
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.580
High resolution limit [Å]	2.540	6.890	2.540
Rmerge	0.142	0.054	0.697
Rmeas	0.168	0.063	0.830
Rpim	0.090	0.032	0.444
Total number of observations	297160
Number of reflections	88791	4492	4311
<I/σ(I)>	5.1
Completeness [%]	98.1	99.6	96.3
Redundancy	3.3	3.6	3.2
CC(1/2)	0.970	0.993	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M sodium citrate citric acid buffer (pH 4.0), 25% (v/v) polyethylene glycol 200, and 5% (w/v) polyethylene glycol 6000