4U36

Crystal structure of a seed lectin from Vatairea macrocarpa complexed with Tn-antigen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.915
Spacegroup name	I 2 2 2
Unit cell lengths	56.076, 85.808, 129.057
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.460 - 1.400
R-factor	0.179
Rwork	0.178
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fnz
RMSD bond length	0.015
RMSD bond angle	1.547
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.455	42.904	1.470
High resolution limit [Å]	1.398	4.420	1.400
Rmerge		0.041	0.268
Rmeas	0.064
Rpim	0.025	0.018	0.115
Total number of observations	401990	13017	54800
Number of reflections	61513
<I/σ(I)>	18.6	39.8	5.7
Completeness [%]	99.5	99.8	96.9
Redundancy	6.5	6.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	Citric acid buffers, ammonium sulphate.