4ZKT

Crystal structure of the progenitor M complex of Clostridium botulinum type E neurotoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 31
Unit cell lengths	192.601, 192.601, 286.538
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.300 - 3.050
R-factor	0.24415
Rwork	0.243
R-free	0.32083
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffz 3v0a
RMSD bond length	0.011
RMSD bond angle	1.438
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.000
Number of reflections	165586
<I/σ(I)>	2.3
Completeness [%]	69.8
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	294	5.0ul sample was equilibrated against 600ul of 6 - 8% PEG 4000 and 0.1M sodium acetate of pH 4.6