7NA9

Crystal structure of BoNT/B-LC-JSG-C1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	61.417, 97.018, 101.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.600 - 1.760
R-factor	0.1689
Rwork	0.167
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f82
RMSD bond length	0.016
RMSD bond angle	1.319
Data reduction software	XDS (1.18.2_3874)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.900	1.790
High resolution limit [Å]	1.760	1.760
Rpim	0.033	0.328
Number of reflections	61223	3060
<I/σ(I)>	20.1
Completeness [%]	99.5
Redundancy	6.7
CC(1/2)	0.999	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG4000