4H20

Crystal Structure and Computational Modeling of the Fab Fragment from the Protective anti-Ricin Monoclonal Antibody RAC18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-19
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.640, 85.930, 130.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.800 - 1.900
R-factor	0.197
Rwork	0.195
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 3DIF chain A PDB ID 1EGJ chain H
Data reduction software	PROTEUM PLUS (PLUS)
Data scaling software	PROTEUM PLUS (PLUS)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.800	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	34728
<I/σ(I)>	22.67	7.68
Completeness [%]	96.8	87
Redundancy	4.2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	277	25 mM NaCl, 10 mM Tris-HCl (pH 7.4),1 mM EDTA, 95-98 mM lithium nitrate, 20% w/v PEG 3350, VAPOR DIFFUSION, temperature 277K