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. Author manuscript; available in PMC: 2022 Mar 9.
Published in final edited form as: Biochemistry. 2021 Feb 23;60(9):725–734. doi: 10.1021/acs.biochem.0c00953

Table 1:

X-ray Data Collection Statistics and Model Refinement Statistics.

Cj1441 with NAD+ and UDP-glucose
resolution limits 46.4 – 2.09
(2.14 – 2.09)b
Space Group P21
Unit Cell
a (Å) 43.79
b (Å) 148.78
c (Å) 62.34
α (°) 90.00
β (°) 107.52
γ (°) 90.00
number of independent reflections 43332 (4336)
completeness (%) 96.6 (97.9)
redundancy 12.8 (4.1)
avg I/avg σ(I) 11.3 (1.43)
Rsym (%)a 4.1 (41.5)
resolution limits (Å) 46.4 – 2.09
cR-factor (overall)%/no. reflections 19.3/43332
R-factor (working)%/no. reflections 19.0/ 41328
R-factor (free)%/no. reflections 25.6/ 2004
number of protein atoms 6285
number of ligands (NAD or UDP-glucose) 4
number of water molecules 180
average B values2)
protein atoms 48.5
ligand NAD+, UDP-glc 38.6, 49.1
solvent 45.7
weighted RMS deviations from ideality
bond lengths (Å) 0.008
bond angles (°) 1.04
general planes (°) 0.006
Ramachandran regions (%)
most favored 96.5
additionally allowed 3.3
generously allowed 0.3
a

Rsym = (∑|I - |/ ∑ I) × 100.

b

Statistics for the highest resolution bin.

c

R-factor = (Σ|Fo − Fc|/Σ|Fo|) × 100 where F0 is the observed structure-factor amplitude and Fc is the calculated structure-factor amplitude.