5VGX

Structure of the C. botulinum neurotoxin serotype A with Hg bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99164
Spacegroup name	P 1 21 1
Unit cell lengths	49.449, 66.677, 65.115
Unit cell angles	90.00, 98.92, 90.00

Refinement procedure

Resolution	27.537 - 2.150
R-factor	0.1984
Rwork	0.196
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bok
RMSD bond length	0.003
RMSD bond angle	0.514
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.539	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.151	0.314
Number of reflections	22337	2145
<I/σ(I)>	8.11	2.7
Completeness [%]	98.0	95
Redundancy	4.8	3.9
CC(1/2)	0.980	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	PEG8000 8%, Calcium Acetate 0.2 M, Sodium Cacodylate 0.1 M