8GJ4

A1 Tei: Adenylation domain 1 core construct from teicoplanin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	42.229, 123.997, 176.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.050 - 1.810
R-factor	0.1863
Rwork	0.185
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1amu
RMSD bond length	0.006
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.050	1.875
High resolution limit [Å]	1.810	1.810
Rmerge	0.029	0.287
Rpim	0.029	0.878
Number of reflections	84661	8438
<I/σ(I)>	14.09	2.62
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.999	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	0.1 M MMT (L-Malic acid, MES and Tris in a ratio of 1:2:2), pH 6 and 25% w/v PEG 1500