7Z5T

Crystal Structure of botulinum neurotoxin A2 cell binding domain

This is a non-PDB format compatible entry.

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	2021-07-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	39.918, 100.786, 116.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.123 - 1.630
Rwork	0.203
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moy
RMSD bond length	0.011
RMSD bond angle	1.602
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.150	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.159	5.530
Rpim	0.031	1.087
Number of reflections	59567	2930
<I/σ(I)>	11.6
Completeness [%]	100.0	99.9
Redundancy	26.3	26.3
CC(1/2)	0.999	0.299

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	289.15	0.1m Sodium acetate, 4.55% PEG 400, 4.55% PEG 500 MME, 4.55% PEG 600, 4.55% PEG 1000, 4.55% PEG 2000, 4.55% PEG 3350, 4.55% PEG 4000, 4.55% PEG 5000, 4.55% PEG 6000, 4.55% PEG 8000, 4.55% PEG 10000