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. Author manuscript; available in PMC: 2011 Jun 8.
Published in final edited form as: Biochemistry. 2010 Jun 8;49(22):4644–4653. doi: 10.1021/bi1005738

Table 2.

Model Refinement Statistics.

Enzyme Complexed with Acetyl-CoA and UDP Enzyme Complexed with CoA and UDP-GlcNAc3NA
resolution limits (Å) 30.0–1.43 30.0–1.43
aR-factor (overall)%/no. independent reflections 19.2/226763 17.6/213775
R-factor (working)%/no. independent reflections 19.1/215388 17.4/203089
R-factor (free)%/no. independent reflections 21.7/11375 20.6/10686
number of protein atoms 8749b 8796c
number of heteroatoms 1945d 2310e
average B values (Å2)
protein atoms 12.2 10.7
ligands 17.0 9.7
solvent 26.0 25.9
weighted RMS deviations from ideality
bond lengths (Å) 0.012 0.012
bond angles (°) 2.18 2.12
general planes (Å) 0.009 0.007
a

R-factor = (Σ | Fo - Fc | / Σ | Fo |) × 100 where Fo is the observed structure-factor amplitude and Fc is the calculated structure-factor amplitude.

b

These include multiple conformations for Lys 57 and Arg 166 in Subunit A, Glu 36, Lys 57, Glu 159, and Glu 170 in Subunit B, Arg 21, Ile 121, and Glu 159 in Subunit C, Ile 16 in Subunit D, and Lys 57 and Glu 159 in Subunit E.

c

These include multiple conformations for Arg 49 and Arg 166 in Subunit A, Glu 33, Glu 36, Arg 55, Glu 93, and Glu 159 in Subunit B,Ile 22, Ile 121, Arg 149 and Glu 159 in Subunit C, Ile 16 and Ile 22 in Subunit D, Glu 33, Glu 93, and Glu 159 in Subunit E, and Glu 159 in Subunit F.

d

Heteroatoms include 6 acetyl CoA, 3 UDP, 3 UMP, 1144 waters, 2 phosphate ions, 4 ethylene glycol, 2 sodium ions, and one 2-(2-(2-(2-(2-(2-(2-ethoxy-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol.

e

Heteroatoms include 6 CoA, 6 UDP-GlcNAc3NA, 1698 waters, 2 phosphate ions, 12 ethylene glycol, 2 sodium ions, and one 2-(2-(2-(2-(2-(2-(2-ethoxy-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol.