8QFT

X-ray structure of non-toxic non-hemagglutinin (NTNH) protein from botulinum neurotoxin serotype X

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	174.106, 174.106, 138.023
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	73.740 - 3.300
Rwork	0.276
R-free	0.33260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.044
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.050	3.450
High resolution limit [Å]	3.300	3.300
Rmerge	0.202	2.772
Rmeas	0.208	2.859
Rpim	0.047	0.699
Total number of observations	709704	72911
Number of reflections	36727	4424
<I/σ(I)>	7	0.6
Completeness [%]	100.0
Redundancy	19.3	16.5
CC(1/2)	0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	15 mg/ml NTNH/X in 20 mM MES pH 5.5, 150 mM NaCl, 0.5 mM TCEP mixed in 2:1 volume ratio with 90 mM MES/imidazole pH 6.5, 9% (w/v) PEG 4,000, 18% (v/v) glycerol, and 3% (w/v) dextran sulfate sodium salt