3N7J

Crystal structure of botulinum neurotoxin serotype D binding domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	60.040, 94.150, 94.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.800 - 2.000
R-factor	0.222
Rwork	0.222
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fuo
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.800	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	35231
<I/σ(I)>	26.8	2.7
Completeness [%]	95.2	77.2
Redundancy	13.8	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	0.1 M Hepes pH 7.5, 10% PEG8000, 8% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 292K