6VC3

Peanut lectin complexed with S-beta-D-thiogalactopyranosyl 6-deoxy-6-S-propynyl-beta-D-glucopyranoside (STG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 2 21 21
Unit cell lengths	76.190, 125.418, 128.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.030 - 1.950
R-factor	0.268
Rwork	0.267
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pel
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.030	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.120	0.802
Rmeas	0.127	0.846
Rpim	0.039	0.254
Number of reflections	82675	4496
<I/σ(I)>	10.7	2
Completeness [%]	92.8	95.7
Redundancy	9.3	9.6
CC(1/2)	0.997	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	15% (w/v) PEG 8000, 0.1 sodium citrate, 0.125M ammonium sulfate