7L6V

Crystal structure of BoNT/A-LC-JPU-A5-JPU-C1-JPU-H7-JPU-D12-ciA-F12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	I 2 2 2
Unit cell lengths	115.899, 157.645, 173.001
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	116.520 - 2.010
R-factor	0.1986
Rwork	0.197
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v0a
RMSD bond length	0.006
RMSD bond angle	0.799
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.520	2.040
High resolution limit [Å]	2.010	2.010
Rpim	0.089
Number of reflections	103244	5017
<I/σ(I)>	7.5
Completeness [%]	98.6
Redundancy	2.8
CC(1/2)	0.995	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20 % isopropanol, 0.1 M Na citrate pH 5.6, 20 % PEG 4000