9VDI

Crystal structure of the recombinant A1-antitrypsin F51L/M351V/M358V triple mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	81.854, 36.374, 115.298
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	47.160 - 2.600
R-factor	0.2144
Rwork	0.210
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.387
Data reduction software	HKL-2000 (v721.4)
Data scaling software	HKL-2000 (v721.4)
Phasing software	PHASER
Refinement software	PHENIX (1.21)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.160	2.660
High resolution limit [Å]	2.600	2.600
Rmerge	0.086
Rpim	0.054
Number of reflections	38777	1793
<I/σ(I)>	9.1
Completeness [%]	95.8
Redundancy	3.3
CC(1/2)	0.990	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium acetate, 0.1 M Tris (pH 8.5), and 25% (w/v) PEG 3350