9Y0A

Crystal structure of Bet v 1.0101 in complex with human IgE Fab 2H22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873
Spacegroup name	C 2 2 21
Unit cell lengths	81.928, 117.535, 158.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.694 - 2.120
Rwork	0.171
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.573
Data reduction software	HKL-3000
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	2.160
High resolution limit [Å]	2.120	2.120
Rmerge	0.087	0.730
Rmeas	0.091	0.764
Rpim	0.026	0.224
Number of reflections	43908	2152
<I/σ(I)>	25.5	2.1
Completeness [%]	99.8	99.7
Redundancy	12.6	11.1
CC(1/2)	0.998	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES pH 7.5; 0.05 M magnesium chloride hexahydrate; 30% PEG MME 550