9Y0E

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 MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-20
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.968
Spacegroup name	C 1 2 1
Unit cell lengths	150.971, 70.258, 78.247
Unit cell angles	90.00, 116.38, 90.00

Refinement procedure

Resolution	40.000 - 2.900
Rwork	0.196
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.245
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	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.100	0.260
Rmeas	0.110	0.322
Rpim	0.044	0.186
Number of reflections	14960	443
<I/σ(I)>	15.1	2.2
Completeness [%]	91.8	53.4
Redundancy	5.5	2
CC(1/2)	0.988	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.04 M potassium phosphate monobasic; 16% PEG 8000; 20% glycerol