6GXX

Fab fragment of an antibody selective for alpha-1-antitrypsin in the native conformation

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	2018-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99998
Spacegroup name	P 2 21 21
Unit cell lengths	54.103, 85.257, 89.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.080 - 1.850
R-factor	0.1878
Rwork	0.186
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mf2
RMSD bond length	0.004
RMSD bond angle	0.637
Data reduction software	XDS (20171218)
Data scaling software	Aimless (v0.6.2)
Phasing software	PHASER (v2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.810	29.810	1.890
High resolution limit [Å]	1.850	9.080	1.850
Rmerge	0.133
Rmeas	0.139	0.069	0.783
Rpim	0.039	0.020	0.227
Number of reflections	34148	356	2116
<I/σ(I)>	15.3	31.9	4
Completeness [%]	94.9	97.2	98.1
Redundancy	12.6	10.5	11.7
CC(1/2)	0.998	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	20% PEG 3350, 0.1M Hepes, 0.05M magnesium chloride