Table 1 Crystal data and refinement statistics for AAG.

Agglutinin A-Chain

Residues 1-250

Agglutinin B-Chain

Residues 5-267

Agglutinin C-Chain

Residues 1-250

Agglutinin D-Chain

Residues 5-267

X-ray wavelength (Å)

1

Crystal system

tetragonal

Space group name

P4₁2₁2

Cell length a (Å)

137.050

Cell length b (Å)

137.050

Cell length c (Å)

214.424

Cell volume (Å^3)

4027462.2

Cell formula units Z

16

Cell measurement temperature (K)

100

Crystal shape

octahedron

Crystal color

transparent

Crystal size (mm^3)

0.30 × 0.30 × 0.25

Colvent content (%)

72.33

Matthews coefficient (Å^3/Da)

4.45

Unique reflections

73976

Averaged R_sym (outer sell)

0.0727 (0.3600)

Averaged I/FI (outer sell)

11.9 (1.8)

Completeness (%) (outer sell)

99.1 (98.1)

Redundancy (outer sell)

4.1 (3.6)

Resolution range of collection (Å)

2.47 ~ 30.0

Resolution range of refinement (Å)

2.6 ~ 19.88

R_cryst (outer sell)

0.204 (0.211)

R_free (outer sell)

0.236 (0.256)

No. of protein atoms

8062

No. of water molecules

169

No. of NAG atoms

42

rms deviation from ideal bond length (Å)

0.009

rms deviation from ideal bond angle (º)

1.3

Isotropic thermal factor restraints

rms sigma

Main chain bond (Å^2)

1.87; 1.50

Main chain angle (Å^2)

2.84; 2.00

   Side chain bond (Å^2)

2.87; 2.00

Side chain angle (Å^2)

3.90; 2.50

Ramachandran plot [50] (% of residues)

in the most favored regions (A, B, L)

81.7

in the additionally allowed regions (a, b, l, p)

18.3%