7BY5

Tetanus neurotoxin mutant-(H233A/E234Q/H237A/Y375F)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 31 2 1
Unit cell lengths	145.542, 145.542, 129.038
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.280 - 2.270
R-factor	0.186
Rwork	0.186
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z7h 1af9 5n0b
RMSD bond length	0.003
RMSD bond angle	0.905
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	2.320
High resolution limit [Å]	2.270	2.270
Rmerge	0.126	1.030
Rmeas	0.137
Rpim	0.053	0.446
Number of reflections	72360	4203
<I/σ(I)>	10.7	1.7
Completeness [%]	99.2	94.7
Redundancy	6.6	5.9
CC(1/2)	0.997	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M MOPS pH 7.0, 9% PEG 8000