6I4V

Alpha-1-antitrypsin Queen's (K154N) variant

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	2018-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97925
Spacegroup name	C 1 2 1
Unit cell lengths	114.460, 38.950, 89.850
Unit cell angles	90.00, 103.95, 90.00

Refinement procedure

Resolution	43.600 - 1.780
R-factor	0.1848
Rwork	0.183
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qlp
Data reduction software	XDS (Jan 26, 2018)
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]	52.990	52.990	1.820
High resolution limit [Å]	1.780	9.080	1.780
Rmerge	0.063	0.039	1.332
Rmeas	0.068	0.043	1.445
Rpim	0.027	0.018	0.554
Number of reflections	37234	315	2067
<I/σ(I)>	13.5	30.4	1.5
Completeness [%]	99.9	98.5	99.8
Redundancy	6.6	5.5	6.7
CC(1/2)	0.999	0.998	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.75	293	20% PEG 1500, 0.1M SPG (succinate-phosphate-glycine), 0.5mM DSS (4,4-dimethyl-4-silapentane-1-sulfonic acid)