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. 2013 Sep 19;8(9):e74788. doi: 10.1371/journal.pone.0074788

Table 1. Data collection and refinement statistics a .

Wild-type E295Q/sucrose D241A/glucose
PDB ID 4HOW 4HPH 4HOZ
Data Collection
Resolution range (Å) 45.1-1.70 35.0-1.70 31.8-2.00
(1.76-1.70) (1.76-1.70) (2.07-2.00)
Space group P212121 P212121 P212121
a, b, c (Å) 58.9, 81.3, 138.0 58.6, 81.1, 138.4 58.7, 82.5, 137.9
Redundancy 4.4 (3.0) 6.0 (5.9) 6.6 (6.3)
Completeness (%) 97.8 (84.0) 99.2 (99.0) 98.5 (97.0)
No. of reflections (unique) 609771 (72135) 434369 (72577) 299859 (45383)
I/σ 20.4 (5.0) 13.0 (3.7) 18.6 (2.8)
R merge b 0.075 (0.509) 0.112 (0.572) 0.084 (0.491)
Molecules in the AU 1 1 1
Refinement
R work c/R free d 0.156/0.188 0.167/0.198 0.147/0.197
Average B factor (Å2) 20.0 19.4 26.2
RMSD bonds (Å) 0.006 0.006 0.008
RMSD angles (°) 1.04 1.05 1.03
Ramachandran statisticse 97.16%, 2.84%, 0% 97.16%, 2.84%, 0% 97.15%, 2.85%, 0%
a

Values in parentheses are for the highest resolution shell.

b

Rmerge=hkli|I(hkl;i) <I(hkl)>|/hkliI(hkl;i) , where I(hkl;i) is the intensity of an individual measurement of a reflection and <I(hkl)> is the average intensity of that reflection.

c

Rwork= [|(Fobs) k(Fcalc)]/|(Fobs)|], where k is a scale factor and the test set has been removed.

d

R free is defined as the R work calculated for 9% of the X-ray data selected randomly, and excluded from refinement.

e

Ramachandran statistics indicate the fraction of residues in the most favored, allowed, and disallowed regions of the Ramachandran diagram, respectively.