8DB4

Crystal structure of the peanut allergen Ara h 2 bound by two neutralizing antibodies 22S1 and 13T1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	78.796, 92.177, 96.180
Unit cell angles	95.04, 106.03, 108.87

Refinement procedure

Resolution	40.750 - 2.300
R-factor	0.2121
Rwork	0.211
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4LLY & 3OB4
RMSD bond length	0.004
RMSD bond angle	0.675
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.078	0.772
Rmeas	0.091	0.902
Rpim	0.046	0.463
Number of reflections	96622	4898
<I/σ(I)>	20.8	1.6
Completeness [%]	91.4	93.1
Redundancy	3.8	3.7
CC(1/2)	0.994	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.05 M zinc acetate, 20% PEG3350