8GKM

A1 Leu graft + Leu: Adenylation domain 1 core construct from teicoplanin biosynthesis, leucine selection pocket graft; leucine 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	2019-10-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9536
Spacegroup name	P 2 21 21
Unit cell lengths	41.805, 123.415, 175.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.790 - 1.890
R-factor	0.1909
Rwork	0.189
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.748
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]	43.790	1.958
High resolution limit [Å]	1.890	1.890
Rmerge	0.036	0.692
Rpim		0.692
Number of reflections	73788	7226
<I/σ(I)>	9.93
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.999	0.599

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