4WV8

Crystal structure of a recombinant Vatairea macrocarpa seed lectin complexed with lactose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.872
Spacegroup name	C 1 2 1
Unit cell lengths	152.644, 97.427, 78.667
Unit cell angles	90.00, 94.68, 90.00

Refinement procedure

Resolution	82.045 - 1.830
R-factor	0.1586
Rwork	0.157
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fny
RMSD bond length	0.019
RMSD bond angle	1.880
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.045	48.714	1.930
High resolution limit [Å]	1.830	5.780	1.830
Rmerge		0.055	0.262
Rmeas	0.097
Rpim	0.054	0.036	0.178
Total number of observations	314995	9919	45343
Number of reflections	100813
<I/σ(I)>	10.6	18.6	4.1
Completeness [%]	99.4	98.5	98.6
Redundancy	3.1	3.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Jeffamine 50%