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. 2012 Jul 26;68(Pt 8):867–872. doi: 10.1107/S1744309112027480

Table 1. Data-collection and refinement statistics.

Source PXIII beamline, Swiss Light Source
Wavelength (Å) 1.00
Space group P41212
Unit-cell parameters (Å) a = b = 134.3, c = 135.2
Molecules in the asymmetric unit 3
Resolution range (Å) 47.47–2.45 (2.59–2.45)
No. of observed reflections 421161 (47700)
No. of unique reflections 45262 (6031)
Completeness (%) 98.8 (92.1)
Multiplicity 9.3 (7.9)
Wilson B factor (Å2) 37
I/σ(I)〉 15.4 (2.5)
R sym 0.108 (0.751)
R work/R free 0.1934/0.2156
R.m.s.d. bonds (Å) 0.010
R.m.s.d. angles (°) 1.18
Overall B factors (Å2)
 Protein
  Chain A 41.4
  Chain B 46.5
  Chain C 49.2
 Water molecules (185) 43.7
 Glycerol (2) 57.2, 50.8
Ramachandran plot (%)  
 Favoured 96.8
 Allowed 3.2
 Disallowed 0.0
PDB code 4aow

R sym = Inline graphic Inline graphic, where I i(hkl) is the intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average over all observations of reflection hkl.

R work = Inline graphic Inline graphic, where F obs and F calc are the observed structure-factor amplitudes and the calculated structure-factor amplitudes of the model, respectively. R free is the same as R work but for 5% of reflections not included in the model refinement.