7Z5S

Crystal Structure of botulinum neurotoxin A2 cell binding domain in complex with GD1a

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	2021-10-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 41
Unit cell lengths	105.068, 105.068, 132.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.068 - 2.100
Rwork	0.188
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moy
RMSD bond length	0.010
RMSD bond angle	1.616
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]	105.070	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	83782	4633
<I/σ(I)>	11.1	0.9
Completeness [%]	100.0	100
Redundancy	27.3	21.9
CC(1/2)	0.990	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.2 M Lithium citrate tribasic tetrahydrate 20 % w/v PEG 3350