Table 1 Statistics from the data collection and refinement of PE8.

From: Crystal structure of Pelagibacterium halotolerans PE8: New insight into its substrate-binding pattern

Parameters

PE8

Diffraction data

 Wavelength (Å)

0.9785

 Resolution range (Å)

50.0–1.66 (1.69–1.66)a

 Space group

P 21

 Unit cell

  a, b, c (Å)

41.772, 73.398, 66.403

  α, β, γ (°)

90.00, 102.37, 90.00

 Unique reflections

46061

 Completeness (%)

99.1 (99.6)

R merge (%)b

8.4 (47.1)

 I/σ (I)

22.5 (3.17)

 Wilson B-factor

21.42

Refinement statistics

 Resolution range (Å)

36.7–1.66 (1.72–1.66)a

R work c/R free (%)d

16.84/20.52

 No. atoms

3580

 No. residues

438

 No. PEG MME 550

1

 No. glycerol

1

 No. water molecules

329

RSMD

 Bond lengths (Å)

0.020

 Bond angles (°)

2.02

 Average B-factor (Å2)

26.37

 Ramachandran favored (%)

98

 Ramachandran outliers (%)

0.46

PDB code

5DWD

  1. aValues in parentheses refer to data in the highest resolution shell. b R merge = ∑|Ii − 〈I〉 |/∑|I|, where Ii is the intensity of an individual reflection and is the average intensity of that reflection. c R work = ∑||Fo| − |Fc||/∑|Fo|, where Fo and Fc are the observed and calculated structure factors of reflections, respectively. d R free was calculated as R work using 5% of the reflections that were selected randomly and omitted from refinement.
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