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Table 4 X-ray data collection and refinement statistics

From: High-level expression and characterization of a novel cutinase from Malbranchea cinnamomea suitable for butyl butyrate production

McCut

Data collection statistics

 Radiation source

SSRF-BL17U

 Wavelength (Å)

0.9792

 Resolution (Å)

28.3–1.76 (1.823–1.76)

 Space group

P2 1 22 1

 Unit cell parameters

 

  a, b, c (Å)

34.4, 37.8, 128.0

  α, β, γ (°)

90, 90, 90

 Protein molecules in asymmetric unit

1

 Unique reflections

16,910 (1626)

 Completeness (%)

98.0

 R amerge (%)

6.8 (11.8)

 Wilson B-factor (Å2)

15.65

Refinement statistics

 Resolution (Å)

1.76

 R bwork (%)

0.1717 (0.1744)

 R bfree (%)

0.1754 (0.1619)

RMSD

 Bond lengths (Å)

0.006

 Bond angles (°)

0.85

 Average B-factors (Å2)

13.44

 Macromolecules

11.66

 Ligands

–

 Solvent

24.57

Ramachandran

 Most favored regions (%)

97

 Additional allowed regions (%)

2.2

 Disallowed regions (%)

0

 Clashscore

2.22

 PDB code

5 X 88

  1. a \(R_{\text{merge}} = \sum _{hkl} \sum _{i} |Ii\left( {hkl} \right) - \left\langle {I\left( {hkl} \right)} \right\rangle |/ \sum _{hkl} \sum _{i} Ii\left( {hkl} \right),\) where Ii(hkl) is the ith observation of reflection hkl and I(hkl) is the weighted average intensity for all observations i of reflection hkl
  2. b \(R_{{{\text{work}}/{\text{free}}}} = \sum _{hkl} \left| {\left| {\text{Fo}} \right| - {\text{k}}} \right|{\text{Fc}}\left| {\left| {/ \sum _{hkl} } \right|{\text{Fo}}} \right|;\) 95 and 5% of reflections were used for R work and R free, respectively