6IAY

Alpha-1-antitrypsin Queen's (Lys154Asn) variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	114.265, 38.763, 89.712
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	43.499 - 1.900
R-factor	0.2136
Rwork	0.212
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i4v
Data reduction software	DIALS (1.9.3-gb491019a-release)
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.510	43.510	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.053	0.026	0.514
Rmeas	0.063	0.031	0.614
Rpim	0.035	0.017	0.331
Number of reflections	29809	374	2189
<I/σ(I)>	9.6	31.1	1.9
Completeness [%]	98.1	98.3	97.1
Redundancy	3.2	3	3.3
CC(1/2)	0.999	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.75	293	22.5% PEG 1500, 0.1M SPG (succinate-phosphate-glycine) pH 5.75