7BXX

Tetanus neurotoxin translocation domain -C467S

Refinement Statistics

Experimental method: SOLUTION SCATTERING, X-RAY DIFFRACTION (2.34 Å)

Cell axes	39.596	107.121	211.414
Cell angles	90.00	90.00	90.00
Spacegroup	P 21 21 21
Resolution limits	38.92 - 2.34

Crystallization Conditions

crystal ID	method	pH	pH range	temperature	unit
1	VAPOR DIFFUSION, SITTING DROP	6.6		293

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	2018-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	39.596, 107.121, 211.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.920 - 2.340
R-factor	0.211
Rwork	0.209
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5N0B(550-864)
RMSD bond length	0.009
RMSD bond angle	1.099
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.780	2.430
High resolution limit [Å]	2.340	2.340
Rmerge	0.072	0.950
Rpim	0.031	0.395
Number of reflections	38647	3555
<I/σ(I)>	11.5	1.7
Completeness [%]	99.3	95.2
Redundancy	6.5	6.6
CC(1/2)	0.998	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	0.225M MES/Bis-Tris pH 6.6, 6.6% PEG6000