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. 2009 Apr 24;65(Pt 5):445–449. doi: 10.1107/S1744309109012214

Table 1. Data-collection and processing statistics.

Values in parentheses are for the highest resolution shell (2.12.21).

Crystal parameters  
Space group P41212
Unit-cell parameters (, ) a = 57.69, b = 57.69, c = 172.60, = 90, = 90, = 90
Data collection  
Resolution () 47.962.10 (2.212.10)
Wavelength () 0.9763
R merge (%) 10.3 (50.6)
R p.i.m. (%) 4.3 (20.5)
I/(I) 13.5 (4.0)
No. of unique reflections 17928
Multiplicity 6.7 (7.0)
Completeness (%) 100 (100)
Refinement  
Resolution () 2.1
R § (%) 0.206
R free (%) 0.241
R.m.s.d. stereochemistry††  
Bond lengths () 0.114
Bond angles () 1.294
No. of protein atoms 1857
No. of water molecules 107
Average B factor (2) 18.09
Ramachandran analysis‡‡ (%)  
Favoured 96.2
Allowed 100.0
Disallowed 0

R merge = Inline graphic Inline graphic, where I i(hkl) is the integrated intensity of a given reflection and I(hkl) is the mean intensity of multiple corresponding symmetry-related reflections.

R p.i.m. = Inline graphic Inline graphic, where I i(hkl) is the integrated intensity of a given reflection, I(hkl) is the mean intensity of multiple corresponding symmetry-related reflections and N is the multiplicity of a given reflection.

§

R = Inline graphic Inline graphic, where F o and F c are the observed and calculated structure factors, respectively.

R free is the same as R but calculated using 5% random data excluded from the refinement.

††

R.m.s.d. stereochemistry is the deviation from ideal values.

‡‡

Ramachandran analysis was carried out using MolProbity (Davis et al., 2007).