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Table 1 Crystallographic data collection and refinement statistics

From: Structural and functional characterization of a highly stable endo-β-1,4-xylanase from Fusarium oxysporum and its development as an efficient immobilized biocatalyst

PDB code FoXyl2 FoXyl2/MBX
5JRM 5JRN
Synchrotron source SOLEIL/PX 2A ALBA/XALOC
Data collection
Wavelength 0.9801 0.9801
Resolution range (Å) 29.65–1.56 (1.616–1.56) 48.75–2.84 (2.94–2.84)
Space group P 21 21 2 P 21 21 2
Unit cell (Å,º) 105.2, 35.9, 48.3, 90, 90, 90 105.7, 36.1, 48.7, 90, 90,90
Total reflections 187,439 (17,857) 44,904 (4368)
Unique reflections 26,596 (2559) 4766 (450)
Multiplicity 7.0 (7.1) 9.1 (8.7)
Completeness (%) 99 (97) 100 (100)
Mean I/σ(I) 13.91 (1.89) 12.96 (3.73)
Wilson B-factor 16.52 35.89
R-merge 0.099 (0.901) 0.252 (0.884)
R-meansa 0.108 (0.972) 0.266 (0.930)
CC1/2 b 0.998 (0.607) 0.989 (0.706)
CC*c 0.999 (0.869) 0.997 (0.930)
Refinement
Reflections used in refinement 26,593 (2559) 4760 (449)
Reflections used for Rfree 1338 (115) 239 (23)
Rwork 0.186 (0.340) 0.209 (0.329)
Rfree 0.234 (0.345) 0.227 (0.441)
CCwork 0.968 (0.609) 0.938 (0.725)
CCfree 0.941 (0.707) 0.922 (0.660)
Number of non-H atoms 1722 1547
 Macromolecules 1535 1473
 Ligands 21 53
Protein residues 189 189
RMS(bonds) (Å) 0.007 0.005
RMS(angles) (º) 1.12 0.93
Ramachandran favored (%) 95.5 95.2
Ramachandran allowed (%) 4.0 4.8
Ramachandran outliers (%) 0.5 0.5
Rotamer outliers (%) 0.6 0.0
Clashscore 2.00 7.48
Average B-factor (Å2) 24.35 38.35
 Macromolecules 22.52 37.19
 Ligands 84.39 72.53
 Solvent 33.65 33.40
  1. aR-means = Σhkl (n/n−1)1/2 Σi|Ii(hkl)−<I(hkl)>|/ΣΣi Ii(hkl); where i is the ith measurement of reflection (hkl) and < I(hkl) > is the average over symmetry-related observations of a unique reflection (hkl)
  2. bCC1/2 is the Pearson correlation coefficient calculated between two random half data sets
  3. cCC* is the CC of the full data set against the true intensities, estimated from CC* = [2 CC1/2/(1 + CC1/2)]1/2