8AMC

Crystal Structure of cat allergen Fel d 4

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	2021-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.873128
Spacegroup name	P 1 21 1
Unit cell lengths	67.291, 120.571, 67.149
Unit cell angles	90.00, 106.51, 90.00

Refinement procedure

Resolution	34.110 - 2.950
Rwork	0.179
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold
RMSD bond length	0.011
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.110	3.055
High resolution limit [Å]	2.950	2.950
Rmerge	0.145	0.828
Rmeas	0.173	0.983
Rpim	0.094	0.523
Number of reflections	21622	2177
<I/σ(I)>	9.8
Completeness [%]	99.6
Redundancy	6.5	6.7
CC(1/2)	0.993	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.5	293.15	0.1 M Sodium acetate trihydrate pH 4.5, 2.0 M Ammonium sulfate