5E1H

Ricin toxin in complex with neutralizing single chain monoclonal antibodies (VHHs)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	88.472, 91.775, 95.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.888 - 2.032
R-factor	0.2052
Rwork	0.204
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.048
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.148	0.084
Rmeas	0.152	0.093
Rpim	0.092	0.038
Total number of observations	148336
Number of reflections	24972
<I/σ(I)>	4
Completeness [%]	98.7	98.7	96.8
Redundancy	5.9	6	5.1
CC(1/2)		0.992	0.226

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	100 mM BisTris pH 5.5, 25% PEG 3000, 260 mM NaCl, and 10 mM Tris (2carboxyethyl)phosphine hydrochloride