6QU9

Fab fragment of an antibody that inhibits polymerisation of alpha-1-antitrypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	79.268, 105.102, 105.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.287 - 1.900
R-factor	0.2034
Rwork	0.202
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model generated using RosettaAntibody protocol
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.100	105.100	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.082	0.052	0.845
Rmeas	0.090	0.058	0.919
Rpim	0.036	0.025	0.359
Number of reflections	69862	746	4469
<I/σ(I)>	9.8	20.9	1.6
Completeness [%]	99.9	99.5	99.9
Redundancy	6.3	5.2	6.5
CC(1/2)	0.997	0.996	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M Bis-Tris pH 5.5, 25% PEG 3350, 0.2M ammonium sulfate