8R21

Alpha-1-antitrypsin (Ile340Trp) in the native conformation

This is a non-PDB format compatible entry.

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	2018-12-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97950
Spacegroup name	P 32 2 1
Unit cell lengths	113.450, 113.450, 136.743
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	98.250 - 2.880
R-factor	0.1994
Rwork	0.197
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	XDS (20180808)
Data scaling software	STARANISO (2.3.94)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.251	3.071
High resolution limit [Å]	2.878	2.878
Rmerge	0.213	2.298
Rmeas	0.223	2.400
Rpim	0.067	0.684
Number of reflections	19154	958
<I/σ(I)>	9.8	1.3
Completeness [%]	81.2
Redundancy	10.7	12.1
CC(1/2)	0.997	0.420

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	293	0.1M SPG (succinate-phosphate-glycine) pH 5.25, 17.5% PEG1500