4XTP

Crystal structure of a recombinant Vatairea macrocarpa seed lectin 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	2013-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.915
Spacegroup name	I 2 2 2
Unit cell lengths	56.093, 86.024, 128.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.550 - 1.970
R-factor	0.2007
Rwork	0.198
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u2a
RMSD bond length	0.014
RMSD bond angle	1.463
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.550	46.986	2.070
High resolution limit [Å]	1.968	6.220	1.970
Rmerge		0.036	0.521
Rmeas	0.122
Rpim	0.049	0.016	0.229
Total number of observations	136723	4644	15942
Number of reflections	22033
<I/σ(I)>	10	24.1	2.8
Completeness [%]	97.7	99.8	85.3
Redundancy	6.2	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	Cubic-like crystals