3AUV

Predicting Amino Acid Preferences in the Complementarity Determining Regions of an Antibody-Antigen Recognition Interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-07
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97622
Spacegroup name	P 31 2 1
Unit cell lengths	136.063, 136.063, 169.004
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.319 - 2.400
R-factor	0.2176
Rwork	0.216
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.792
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7_648))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	70426
Completeness [%]	99.1	93.9
Redundancy	8.2	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100mM Tris-HCl, 100mM MgCl2, 20% PEG 4000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K