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Table 3 X-ray diffraction data collection and refinement statistics

From: Structural and functional characterization of a novel cold-active S-formylglutathione hydrolase (SfSFGH) homolog from Shewanella frigidimarina, a psychrophilic bacterium

Data set

SfSFGH

X-ray source

PAL-5C beam line

Space group

P21

Unit-cell parameters (Å, °)

a = 49.4, b = 76.6, c = 64.7, α = γ = 90, and β = 105.3

Wavelength (Ã…)

0.9796

Resolution (Ã…)

50.00–2.32 (2.36–2.32)

Total reflections

69,131

Unique reflections

19,691 (911)

Average I/σ (I)

42.7 (22.4)

R amerge

0.067 (0.165)

Redundancy

3.5 (3.5)

Completeness (%)

97.0 (90.2)

Refinement

 

Resolution range (Ã…)

33.81–2.32 (2.38–2.32)

No. of reflections of working set

18,706 (1341)

No. of reflections of test set

964 (47)

No. of amino acid residues

554

No. of water molecules

208

R bcryst

0.176 (0.165)

R cfree

0.235 (0.239)

R.m.s. bond length (Ã…)

0.0096

R.m.s. bond length (°)

1.596

Average B value (Ã…2) (protein)

27.9

Average B value (Ã…2) (solvent)

31.0

  1. Values in parentheses refer to the highest resolution shells
  2. a \( R_{\text{merge}} = \sum {{{\left| {\left\langle {\text{I}} \right\rangle - {\text{I}}} \right|} \mathord{\left/ {\vphantom {{\left| {\left\langle {\text{I}} \right\rangle - {\text{I}}} \right|} {\sum {\left\langle {\text{I}} \right\rangle } }}} \right. \kern-0pt} {\sum {\left\langle {\text{I}} \right\rangle } }}} \)
  3. b \( R_{\text{cryst}} = \sum {{{\left| {\left| {\text{Fo}} \right| - \left| {\text{Fc}} \right|} \right|} \mathord{\left/ {\vphantom {{\left| {\left| {\text{Fo}} \right| - \left| {\text{Fc}} \right|} \right|} {\sum {\left| {\text{Fo}} \right|} }}} \right. \kern-0pt} {\sum {\left| {\text{Fo}} \right|} }}} \)
  4. cRfree calculated with 5% of all reflections excluded from the refinement stages using high-resolution data