3RS6

Crystal structure Dioclea virgata lectin in complexed with X-mannose

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	2010-02-12
Detector	MAR CCD 165 mm
Wavelength(s)	1.42
Spacegroup name	I 2 2 2
Unit cell lengths	64.550, 86.690, 90.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.930 - 1.800
R-factor	0.19154
Rwork	0.189
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.710
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.330
High resolution limit [Å]	1.800	1.800
Number of reflections	23748
Completeness [%]	99.7	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	lectin was resuspended in 1 mM Tris HCl buffer pH 7.0 containing 5 mM CaCl2 and 5 mM MnCl2 in a final concentration of 10 mg mL 1.native lectin was resuspended in Milli-Q water in a final concentration of 12 mg mL 1 and 3 mM of X-Man (5-bromo-4-chloro-3- Appl Biochem Biotechnol indolyl- -D-mannose), VAPOR DIFFUSION, HANGING DROP, temperature 293K