8PI2

Native alpha-1-antitrypsin at 1.5 Angstrom (Cys232Ser)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	114.566, 38.994, 89.247
Unit cell angles	90.00, 103.88, 90.00

Refinement procedure

Resolution	55.610 - 1.480
R-factor	0.1693
Rwork	0.169
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.732
Data reduction software	XDS (20200417)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.640	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.090	1.414
Rmeas	0.109	1.695
Rpim	0.060	0.923
Number of reflections	63873	3170
<I/σ(I)>	5.4	1.3
Completeness [%]	99.5	99.9
Redundancy	3.2	3.3
CC(1/2)	0.995	0.297

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.75	294	0.1M malonate-imidazole-borate pH5.75, 25% PEG1500