8OW8

Crystal Structure of the Catalytic Domain of a Botulinum Neurotoxin Homologue from Enterococcus faecium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 42 21 2
Unit cell lengths	143.894, 143.894, 51.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.434 - 2.000
Rwork	0.188
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.910
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	143.890	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.129	3.807
Rmeas	0.134	3.952
Rpim	0.036	1.060
Number of reflections	37319	2683
<I/σ(I)>	13.2
Completeness [%]	100.0
Redundancy	26.3	26.6
CC(1/2)	1.000	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289.15	0.1 M SPG (succinic acid, sodium phosphate monobasic monohydrate, and glycine) buffer pH 7.0, 25% w/v PEG 1500