8AD2

Tobacco lectin Nictaba in complex with triacetylchitotriose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	66.660, 146.159, 81.908
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	54.220 - 2.000
R-factor	0.1961
Rwork	0.196
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo
RMSD bond length	0.013
RMSD bond angle	1.251
Data reduction software	XDS (20200131)
Data scaling software	XDS (20200131)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.390	2.120
High resolution limit [Å]	2.000	2.000
Rmeas	0.132	1.109
Number of reflections	97998	11697
<I/σ(I)>	8.01	1.23
Completeness [%]	93.4	69.2
Redundancy	4.06	3.62
CC(1/2)	0.996	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	100 mM ZnAc, 100 mM ZnCl2, 100 mM Bis-Tris pH 7.5, 20 % Medium smear. Soaked and cryoprotected in ML supplemented with 5% (v/v) glycerol, 5% (v/v) ethylene glycol , 5% (v/v) DMSO, 1 mM triacetylchitotriose.