6I3Z

Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin in complex with its antigen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0723
Spacegroup name	P 1
Unit cell lengths	37.538, 51.930, 105.869
Unit cell angles	84.31, 81.47, 78.95

Refinement procedure

Resolution	37.820 - 3.100
R-factor	0.2632
Rwork	0.261
R-free	0.30730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6io1 1ezx
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.820	37.820	3.180
High resolution limit [Å]	3.100	13.860	3.100
Rmerge	0.185	0.117	0.597
Rmeas	0.226	0.137	0.711
Rpim	0.127	0.070	0.382
Number of reflections	13004	152	989
<I/σ(I)>	3.4
Completeness [%]	92.6	95.6	95.8
Redundancy	3.3	3.6	3.4
CC(1/2)	0.965	0.986	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	20% PEG 3350, 0.1 M ammonium sulfate, 0.1 M HEPES pH 7.5