2NYY

Crystal structure of botulinum neurotoxin type A complexed with monoclonal antibody CR1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-02-01
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	98.046, 148.249, 196.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.610
R-factor	0.208
Rwork	0.206
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bta
RMSD bond length	0.013
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.680
High resolution limit [Å]	2.600	2.610
Rmerge	0.095	0.388
Number of reflections	87498
Completeness [%]	89.4	44.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	297	8% PEG 20000, 8% PEG 550 MME, 200 mM calcium acetate, 100 mM sodium acetate, pH 5.50, VAPOR DIFFUSION, SITTING DROP, temperature 297K