6THY

Botulinum neurotoxin A3 Hc 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	2019-04-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	45.228, 73.129, 140.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.090 - 1.750
Rwork	0.178
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f0o
RMSD bond length	0.011
RMSD bond angle	1.654
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	140.180	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.217	2.990
Rpim	0.060	0.910
Number of reflections	47739	2570
<I/σ(I)>	11.2	1.5
Completeness [%]	99.8	100
Redundancy	26.1	22.5
CC(1/2)	0.996	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	289.15	0.1 M Sodium acetate, 22% v/v PEG Smear broad (4.55% v/v PEG 400, 4.55% v/v PEG 500 MME, 4.55% v/v PEG 600, 4.55% w/v PEG 1000, 4.55% w/v PEG 2000, 4.55% w/v PEG 3350, 4.55% w/v PEG 4000, 4.55% w/v PEG 5000 MME, 4.55% w/v PEG 6000, 4.55% w/v PEG 8000, 4.55% w/v PEG 10000)