7KYH

Botulism Neurooxin Light Chain A app form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2019-08-20
Detector	RDI CMOS_8M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	57.315, 84.050, 99.723
Unit cell angles	103.78, 91.84, 108.67

Refinement procedure

Resolution	48.090 - 2.910
R-factor	0.1399
Rwork	0.138
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hev
RMSD bond length	0.011
RMSD bond angle	1.841
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.140	9.090
High resolution limit [Å]	2.910	2.910
Number of reflections	35479	112823
<I/σ(I)>	2.6
Completeness [%]	95.1
Redundancy	1.9
CC(1/2)	0.991	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	50mM sodium cacodylate pH 7.0, 200 mM ammonium sulfate, 30% PEG 8000