7MG2

Concanavalin A crystallized in the presence of Man-8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-19
Detector	RAYONIX MX-300
Wavelength(s)	0.9786
Spacegroup name	I 2 2 2
Unit cell lengths	61.420, 86.130, 89.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.060 - 1.800
R-factor	0.186
Rwork	0.184
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jbc
RMSD bond length	0.010
RMSD bond angle	1.560
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.060	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.148	0.630
Number of reflections	21234	3218
<I/σ(I)>	2.5465
Completeness [%]	99.8	100
Redundancy	9.11	8.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Sitting drop comprising 1 uL of Concanavalin A (32 uM) and mannose-squaramide (128 uM) + 1 uL crystallization condition (Helix screen, condition B6: 0.1 M sodium chloride, 0.005 M strontium chloride hexahydrate, 0.05 M MES (pH 6.5), 17% w/v PEG 4000). Reservoir contained 70 uL of crystallization condition.