5F5Q

Crystal structure of Canavalia virosa lectin in complex with alpha-methyl-mannoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.47
Spacegroup name	P 21 2 21
Unit cell lengths	60.250, 81.740, 86.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.990 - 2.520
R-factor	0.1879
Rwork	0.184
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ow4
RMSD bond length	0.014
RMSD bond angle	1.663
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.990	36.990	2.630
High resolution limit [Å]	2.490	7.880	2.490
Rmerge	0.083	0.074	0.174
Rmeas	0.095
Rpim	0.045	0.038	0.041
Total number of observations	67485	2249	6143
Number of reflections	14676
<I/σ(I)>	12.2	16.1	6.2
Completeness [%]	94.5	94.6	68.6
Redundancy	4.6	4.3	4
CC(1/2)	0.989	0.989	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	300	Tris-HCl, Ammonium sulphate, Glycerol