8GJP

A1 Int graft: Adenylation domain 1 core construct from teicoplanin biosynthesis, intermediate selection pocket graft

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	2019-11-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9536
Spacegroup name	P 2 21 21
Unit cell lengths	42.747, 123.419, 175.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.950 - 2.700
R-factor	0.2228
Rwork	0.221
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gic
RMSD bond length	0.004
RMSD bond angle	0.913
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]	43.950	2.792
High resolution limit [Å]	2.696	2.696
Rmerge	0.087	0.753
Rpim	0.087	0.753
Number of reflections	26545	2529
<I/σ(I)>	5.86
Completeness [%]	99.5
Redundancy	2
CC(1/2)	0.994	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.04 M Potassium phosphate monobasic, 16 % w/v PEG 8000, 20 % v/v Glycerol