8Q6K

Human IgD Fab in complex with an orthosteric inhibitor of Phl p 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-17
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.6199
Spacegroup name	P 21 21 21
Unit cell lengths	65.740, 71.041, 122.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.750 - 2.100
R-factor	0.2165
Rwork	0.214
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.555
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.090	2.160
High resolution limit [Å]	2.100	2.100
Rmerge		3.335
Rmeas	0.320
Rpim	0.062	0.655
Number of reflections	34198	2767
<I/σ(I)>	9.5	1.2
Completeness [%]	100.0	100
Redundancy	26.4	26.7
CC(1/2)	0.998	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	15% PEG 8000, 0.1M sodium citrate and 0.05M ammonium sulfate