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Table 3 Crystallographic data of Chit42

From: Use of chitin and chitosan to produce new chitooligosaccharides by chitinase Chit42: enzymatic activity and structural basis of protein specificity

Crystal data

 

Space group

P41212

Unit cell parameters (Å)

 a

68.35

 b

68.35

 c

178.28

Data collection

 Beamline

XALOC (ALBA)

 Temperature (K)

100

 Wavelength (Å)

0.9792

 Resolution (Å)

68.35–1.75 (1.75–1.78)

Data processing

 Total reflections

276,828 (15328)

 Unique reflections

43,534 (2325)

 Multiplicity

6.6 (6.4)

 Completeness (%)

99.8 (99.3)

 Mean I/σ (I)

16.9 (3.6)

 R a merge (%)

7.4 (60.1)

 R b pim (%)

3.2 (24.9)

Molecules/ASU

1

Refinement

 Rwork/R cfree (%)

18.58/22.11

Nº of atoms/average B (Å2)

 Protein

3033/19.51

 Other molecules

108/38.65

 Water molecules

313/29.55

 All atoms

3454/21.02

Ramachandran plot (%)

 Favoured

96

 Outliers

0

RMS deviations

 Bonds (Å)

0.009

 Angles (°)

1.322

PDB code

6EPB

  1. Values in parentheses are for the high-resolution shell
  2. aRmerge = ∑hkl ∑i | Ii(hkl) − [I(hkl)]|/∑hkl ∑i Ii(hkl), where Ii(hkl) is the ith measurement of reflection hkl and [I(hkl)] is the weighted mean of all measurements
  3. bRpim = ∑hkl [1/(N − 1)] 1/2 ∑i | Ii(hkl) − [I(hkl)]|/∑hkl ∑i Ii(hkl), where N is the redundancy for the hkl reflection
  4. cRwork/Rfree = ∑hkl | Fo − Fc |/∑hkl | Fo |, where Fc is the calculated and Fo is the observed structure factor amplitude of reflection hkl for the working/free (5%) set
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Microbial Cell Factories

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