8FTG

Biophysical and Structural Characterization of an Anti-Caffeine VHH Antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-01
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	50.136, 66.280, 68.999
Unit cell angles	111.62, 95.20, 90.25

Refinement procedure

Resolution	27.030 - 1.130
R-factor	0.1436
Rwork	0.142
R-free	0.16350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.033
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.171
High resolution limit [Å]	1.130	1.131
Rmerge	0.039
Rpim		0.230
Number of reflections	287785	27056
<I/σ(I)>	12.84
Completeness [%]	93.8
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	The VHH/caffeine complex was crystallized using the hanging-drop vapor diffusion method. The drops contained 2 microliters of the 20 mg/ml complex and 2 microliters of the well mother liquor which contained 0.1 M BIS-TRIS (pH 5.5) and 25% w/v polyethylene glycol 3,350.