Skip to main content
. 2008 Apr 30;64(Pt 5):358–366. doi: 10.1107/S1744309108010336

Table 1. Diffraction data and structural refinement statistics.

Values in parentheses are for the highest resolution shell.

Crystal data  
 Space group P21212
 Unit-cell parameters (Å) a = 72.067, b = 185.573, c = 62.517
 Subunits per ASU 2
Data collection and refinement  
 Temperature (K) 100
 Wavelength (Å) 0.9
 Resolution range (Å) 30–2.0 (2.07–2.0)
 No. of unique reflections 56133 (4619)
 Redundancy 4.8 (4.4)
 Completeness (%) 97.7 (81.1)
 Mean I/σ(I) 16.1 (4.2)
Rmerge (%) 9.5 (23.5)
 No. of protein atoms 6080
 No. of water molecules 462
 Mean B factor (Å2) 28.40
 Mean B factor, main chains (Å2) 26.5
 Mean B factor, side chains (Å2) 29.9
 Mean B factor, waters (Å2) 35.94
Rwork/Rfree§ 0.210/0.258
 Ramachandran plot (%)  
  Most favoured 89.7
  Additionally allowed 9.4
  Generously allowed 0.6
  Disallowed 0.3
 PDB code 1j3n

R merge = Inline graphic Inline graphic, where Ii(hkl) and 〈I(hkl)〉 are the observed intensity of measurement i and the mean intensity of the reflection with indices hkl, respectively.

R work = Inline graphic Inline graphic, where F obs and F calc are the observed and calculated structure factors, respectively.

§

R free is the R factor for a subset of 5% of the reflections that were omitted from refinement.