7KZ7

Crystals Structure of the Mutated Protease Domain of Botulinum Neurotoxin X (X4130B1).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	59.935, 86.775, 93.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.970 - 1.800
R-factor	0.1525
Rwork	0.151
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f47
RMSD bond length	0.006
RMSD bond angle	1.353
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.061	0.779
Rmeas	0.066	0.841
Rpim	0.024	0.314
Number of reflections	46066	2287
<I/σ(I)>	31	2.6
Completeness [%]	100.0	100
Redundancy	7.2	7.1
CC(1/2)		0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	Protein: 10mg/ml, 20 mM Tris, pH 7.5, 200 mM NaCl; Screen: 0.1 M Bis-Tris, pH 6.5, 20% PEG 5000; Cryo: 10% glycerol, 0.1 M Bis-Tris, pH 6.5, 20% PEG 5000.