Table 1 Data collection and refinement statistics of YpenMan26A.

From: Crystal structure and substrate interactions of an unusual fungal non-CBM carrying GH26 endo-β-mannanase from Yunnania penicillata

Data seta

MGG - YpMan26 E165Q

PDB code

6HPF

Data collection

Beamline

I04, Diamond, 2017.09.18

Space group

P6522

Unit-cell parameters (Å)

a = 98.99, b = 98.99, c = 170.50

Resolution range (Å)

34.22–1.36 (1.38–1.36)

No. of reflections

1924268

Unique reflections

105928

Completeness (%)

100 (100)

CC1/2

1 (0.894)

Multiplicity

18.2 (18.5)

〈I/σ(I)〉

20.7(1.2)

Rmerge

0.058 (1.242)

Rr.i.m.b

0.061 (1.313)

Refinement statistics

Percentage of Rfree reflections

4.97

(%)Rcryst = Σ| |Fo| − |Fc| |/Σ|Fo| (%)

12.2

Free R factor (%)

14.4

Bond distances (Å)

0.017 (0.020)

Bond angles (°)

1.72 (1.92)

Chiral centres (Å3)

0.118 (0.200)

Planar groups (Å)

0.014 (0.021)

Average B value protein (Å2)

18

Average B value ligand (Å2)

24

Average B value water (Å2)

35

Molprobity score

0.81

Ramachandran favoured

97.4

Ramachandran outliers

0.37

  1. aValues in parentheses correspond to the highest resolution shell. bEstimated Rr.i.m. = Rmerge [N/(N − 1)]1/2, where N is the data multiplicity, and Rmerge is defined as Σ |I − 〈I〉| /Σ I, where I is the intensity of the reflection. cCC(1/2) values for Imean are calculated by splitting the data randomly in half. dRamachandran plot analysis was carried out using Molprobity52.
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