7MG3

Concanavalin A crystallized in the presence of H2N-ATAT

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	62.070, 86.390, 89.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.020 - 1.600
R-factor	0.182
Rwork	0.181
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jbc
RMSD bond length	0.012
RMSD bond angle	1.699
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]	51.020	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.105	0.590
Number of reflections	29176	4450
<I/σ(I)>	5.5469
Completeness [%]	96.1	96.6
Redundancy	9.68	9.88

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 5'-ATAT-3' (128 uM) + 1 uL crystallization condition (Helix screen, condition D11: 0.2 M lithium chloride, 0.05 M bis-Tris (pH 7), 22% w/v PEG 2000 MME). Reservoir contained 70 uL of crystallization condition.