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Table 1 Data collection and refinement statistics

From: Modulation of inhibitory activity of xylanase - α-amylase inhibitor protein (XAIP): binding studies and crystal structure determination of XAIP- II from Scadoxus multiflorus at 1.2 Å resolution

Space group

P21

Unit cell dimensions

 

a (Å)

42.2

b (Å)

64.3

c (Å)

48.6

β (°)

102.1

Number of molecules in the unit cell

2

Resolution range (Å)

36.0 - 1.2

The range of the highest shell

1.24 - 1.20

Total number of measured reflections

727277

Number of unique reflections

62459

Rsym (%)

5.0(22.1)

I/σ(I)

17.8(3.6)

Completeness of data (%)

98.5(87.1)

Rcryst (%)

15.8

Rfree (%) 5% of reflections

18.6

Protein atoms

2101

Water oxygen atoms

434

Phosphate ion atoms (1)

5

Atoms from PEG

40

R.m.s.d in bond lengths (Å)

0.008

R.m.s.d in bond angles (°)

1.2

R.m.s.d in torsion angles (°)

16.8

B-factors (Å 2 )

 

B-factor from Wilson plot (Å2)

12.3

Mean B-factor for main chain atoms (Å2)

11.2

Mean B-factor for side chain and water atoms (Å2)

19.2

Mean B-factor for all atoms(Å2)

15.8

Ramachandran's ϕ, ψ map

 

Residues in the most favoured regions (%)

90.4

Residues in the additionally allowed regions (%)

9.3

Residues in the generously allowed regions (%)

0.3

PDB ID

3MU7

  1. The numbers in the parentheses correspond to the data in the highest resolution shell