9DK1

Lexapeptide dehydratase complex LxmKY apo

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	57.704, 90.280, 148.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.620 - 2.400
Rwork	0.211
R-free	0.26540
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.496
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.620	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.434	2.794
Rmeas	0.450	3.152
Rpim	0.118	1.433
Number of reflections	31270	3235
<I/σ(I)>	8.6
Completeness [%]	100.0
Redundancy	27.3	4.6
CC(1/2)	0.996	0.369

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 pH 7.5; 20 % w/v PEG 3350