9DK2

Lexapeptide dehydratase complex LxmKY, ATP 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	2022-03-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 2 21 21
Unit cell lengths	57.716, 120.661, 152.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.282 - 2.500
Rwork	0.224
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.378
Data reduction software	XDS
Data scaling software	Aimless (1.12.13)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.282	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.221	4.278
Rmeas	0.239	4.619
Rpim	0.089	1.735
Number of reflections	37827	4216
<I/σ(I)>	7.2
Completeness [%]	100.0	100
Redundancy	13.4	1.1
CC(1/2)	0.990	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291.15	0.1 M Bis-Tris propane 7.5 20 % w/v PEG 3350