Skip to main content
. 2008 Sep 30;64(Pt 10):893–898. doi: 10.1107/S1744309108029102

Table 2. BA NaMNAT crystallographic data-collection and refinement statistics.

Values in parentheses are for the outer shell.

Data collection  
 Space group P21
 Unit-cell parameters (Å, °) a = 63.07, b = 100.59, c = 73.07, α = 90, β = 110.42, γ = 90
 Matthews coefficient (Å3 Da−1) 2.33
 Solvent content (%) 47
 Unique reflections 37491
Rmerge 5.9 (28.5)
 Redundancy 3.7 (3.3)
 Completeness (%) 97.6 (88.9)
I/σ(I) 10.5 (3.2)
Refinement  
 Resolution (Å) 50.0–2.3
R factor/Rfree (%) 0.228/0.263
 No. of residues 751
 No. of water molecules 131
 No. of sulfate ions 8
 R.m.s. deviations from ideality  
  Bond lengths (Å) 0.007
  Bond angles (°) 1.2
 Ramachandran plot, residues in  
  Most favored regions (%) 89.2
  Additional allowed regions (%) 10.4
  Generously allowed regions (%) 0.5
 Average B values (Å2)  
  Main-chain atoms 41.99
  Side-chain atoms 42.90
  Solvent atoms 40.22

R merge = Inline graphic Inline graphic, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the average value over multiple measurements.

R factor = Inline graphic Inline graphic, where F o and F c are the observed and calculated structure factors, respectively. R free was calculated for 5% of the reflections removed randomly from the refinement.