4PCR

Crystal structure of Canavalia brasiliensis seed lectin (ConBr) complexed with Gamma-Aminobutyric Acid (GABA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-10
Detector	MAR CCD 165 mm
Wavelength(s)	1.430
Spacegroup name	C 1 2 1
Unit cell lengths	120.410, 72.130, 68.390
Unit cell angles	90.00, 124.47, 90.00

Refinement procedure

Resolution	20.640 - 2.150
R-factor	0.2041
Rwork	0.200
R-free	0.23632
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ju9
RMSD bond length	0.019
RMSD bond angle	1.954
Data scaling software	SCALA (5.8.0069)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.640	2.270
High resolution limit [Å]	2.150	2.150
Rmerge		0.310
Number of reflections	23808
<I/σ(I)>	8	2.5
Completeness [%]	89.3	93.1
Redundancy	2.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	TRIS 0.1 M pH 9.0, amonium sulfate 2.2 M