8QZ5

Alpha-1-antitrypsin (Tyr244Phe) in the native conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976249
Spacegroup name	C 1 2 1
Unit cell lengths	114.098, 38.628, 90.039
Unit cell angles	90.00, 104.52, 90.00

Refinement procedure

Resolution	42.120 - 1.690
R-factor	0.2001
Rwork	0.200
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.663
Data reduction software	XDS (20190315)
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.580	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.089	1.707
Rmeas	0.097	1.916
Rpim	0.038	0.843
Total number of observations	264538	15030
Number of reflections	42043	3378
<I/σ(I)>	9.2	0.6
Completeness [%]	98.0
Redundancy	6.3	4.4
CC(1/2)	0.996	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.75	293	25% PEG 1500, 0.1M SPG (succinate-phosphate-glycine) pH 5.75