6ROD

Alpha-1-antitrypsin (Ser36Arg/Glu78Arg/Glu266Arg) 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	2019-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 1 2 1
Unit cell lengths	114.462, 38.958, 90.016
Unit cell angles	90.00, 103.91, 90.00

Refinement procedure

Resolution	43.688 - 1.850
R-factor	0.2024
Rwork	0.201
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i7u
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.380	87.380	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.062	0.045	1.149
Rmeas	0.067	0.050	1.246
Rpim	0.026	0.020	0.477
Total number of observations	200390	1826	13620
Number of reflections	31051	319	2014
<I/σ(I)>	15	34.3	1.7
Completeness [%]	93.1	98.7	99.9
Redundancy	6.5	5.7	6.8
CC(1/2)	0.998	0.995	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	293	22.5% PEG 1500, 0.1M SPG (succinate-phosphate-glycine) pH 5.25