6ZVN

Botulinum neurotoxin B2 binding domain in complex with human synaptotagmin I

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	2019-01-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	57.677, 82.528, 106.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.790 - 2.500
Rwork	0.259
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kbb
RMSD bond length	0.002
RMSD bond angle	1.168
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]	106.700	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.252	2.563
Rmeas	0.267	2.687
Rpim	0.082	0.799
Number of reflections	18223	2009
<I/σ(I)>	5.7
Completeness [%]	99.7	99.9
Redundancy	11.1	11
CC(1/2)	0.949	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	294	0.1 M imidazole pH 8.0, 10% (w/v) PEG 8000