9DK3

Lexapeptide dehydratase complex LxmKY, hydrolysed 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	2022-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	58.175, 91.583, 151.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.753 - 2.300
Rwork	0.208
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.548
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]	49.110	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.458
Rmeas	0.475
Rpim	0.125
Number of reflections	36800	4216
<I/σ(I)>	8.8
Completeness [%]	100.0	100
Redundancy	27.3	28.2
CC(1/2)	0.996	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.2 M Sodium acetate trihydrate 0.1 M Bis-Tris propane 7.5 20 % w/v PEG 3350