9B26

Crystal structure of cod allergen Gad m 1.0201 coordinating lanthanum

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	2023-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	46.712, 85.723, 54.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.781 - 1.650
Rwork	0.162
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.455
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.157	0.422
Rmeas	0.180	0.515
Rpim	0.084	0.284
Number of reflections	12683	511
<I/σ(I)>	13.9	2.1
Completeness [%]	92.8
Redundancy	4.5
CC(1/2)	0.989	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1.9 M sodium malonate pH 5.0