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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 (Å) 0.9796
Resolution (Å) 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 merge a 0.067 (0.165)
Redundancy 3.5 (3.5)
Completeness (%) 97.0 (90.2)
Refinement  
Resolution range (Å) 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 cryst b 0.176 (0.165)
R free c 0.235 (0.239)
R.m.s. bond length (Å) 0.0096
R.m.s. bond length (°) 1.596
Average B value (Å2) (protein) 27.9
Average B value (Å2) (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