3N7K

Crystal structure of botulinum neurotoxin serotype C1 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	2008-06-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	98.180, 77.350, 107.390
Unit cell angles	90.00, 116.36, 90.00

Refinement procedure

Resolution	29.840 - 2.500
R-factor	0.223
Rwork	0.223
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n7j
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.840	2.540
High resolution limit [Å]	2.500	2.500
Number of reflections	45896
<I/σ(I)>	8.3	1.9
Completeness [%]	90.9	67.5
Redundancy	3.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.1M MES buffer pH 6.5, 12% PEG 20000, 0.5 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 292K