6I1O

Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 32 2 1
Unit cell lengths	99.198, 99.198, 80.073
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.910 - 1.930
R-factor	0.2004
Rwork	0.199
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ae6
RMSD bond length	0.006
RMSD bond angle	0.750
Data reduction software	xia2 (1.10.2-g9c23cb36c-release)
Data scaling software	xia2 (1.10.2-g9c23cb36c-release)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.910	85.990	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.186	0.041	2.342
Rmeas	0.191	0.043	2.468
Rpim	0.043	0.013	0.777
Number of reflections	665286	448	2505
<I/σ(I)>	11.6	37.4	1.4
Completeness [%]	100.0	100	100
Redundancy	19.2	17.4	19.4
CC(1/2)	0.999	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	20% PEG 3350, 0.2M Ammonium Sulfate, 0.1M Bis-Tris pH 6.0