8GIC

A1 Tei + Hpg: Adenylation domain 1 core construct from teicoplanin biosynthesis; 4-hydroxyphenylglycine bound

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	2018-09-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	42.218, 123.794, 176.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.150 - 1.640
R-factor	0.1674
Rwork	0.166
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1amu
RMSD bond length	0.006
RMSD bond angle	0.940
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]	44.150	1.699
High resolution limit [Å]	1.640	1.640
Rmerge	0.022	0.368
Rpim	0.022	0.368
Number of reflections	114836	11325
<I/σ(I)>	14.32	1.96
Completeness [%]	100.0	99.97
Redundancy	2
CC(1/2)	1.000	0.767

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