7OVW

Binding domain of botulinum neurotoxin E in complex with GD1a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	69.372, 84.920, 79.903
Unit cell angles	90.00, 91.56, 90.00

Refinement procedure

Resolution	53.770 - 2.200
Rwork	0.216
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffz
RMSD bond length	0.002
RMSD bond angle	1.212
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.770	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.066	0.529
Rmeas	0.094	0.748
Rpim	0.066	0.529
Number of reflections	44975	3757
<I/σ(I)>	7.5	1.7
Completeness [%]	95.4	92.5
Redundancy	3	2.8
CC(1/2)	0.987	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	294	0.2 M sodium chloride 0.1 M phosphate/citrate pH 4.2, 20 % w/v PEG 8000