6I7U

Alpha-1-antitrypsin (Ala250Met) in the native conformation

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	2018-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 1 2 1
Unit cell lengths	114.710, 38.821, 89.322
Unit cell angles	90.00, 103.84, 90.00

Refinement procedure

Resolution	36.658 - 1.550
R-factor	0.1875
Rwork	0.186
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i4v
Data reduction software	XDS (November 11, 2017)
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.730	86.730	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.107	0.091	0.924
Rmeas	0.117	0.100	1.043
Rpim	0.047	0.042	0.471
Number of reflections	55773	385	2693
<I/σ(I)>	8.2	15.7	1.8
Completeness [%]	99.8	99.3	99.9
Redundancy	6	5.3	4.9
CC(1/2)	0.995	0.992	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	22.5% PEG 1500, 0.1M SPG (succinate-phosphate-glycine) pH 5.5
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	22.5% PEG 1500, 0.1M SPG (succinate-phosphate-glycine) pH 5.5