4XXA

Crystal structure of a recombinant Vatairea macrocarpa seed lectin

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	P 31 2 1
Unit cell lengths	96.083, 96.083, 85.099
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.210 - 1.900
R-factor	0.1937
Rwork	0.192
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u2a
RMSD bond length	0.019
RMSD bond angle	1.942
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.210	48.042	2.000
High resolution limit [Å]	1.898	6.000	1.900
Rmerge		0.030	0.227
Rmeas	0.041
Rpim	0.013	0.011	0.077
Total number of observations	359699	10812	50376
Number of reflections	36249
<I/σ(I)>	31	63.8	8.9
Completeness [%]	99.9	99.7	99.6
Redundancy	9.9	8.6	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Cubic-like crystals