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. 2016 Dec 13;101(7):2831–2842. doi: 10.1007/s00253-016-8038-y

Table 2.

Data collection and refinement statistics

PDB ID Code 5LXE
Space group P212121
Resolution (Å) 1.47
a, b, c (Å) 81.4, 88.1, 88.8
R sym a,b (%) 5.0 (55.0)
Completenessb (%) 98.7 (96.9)
Unique reflections 106,774
Redundancyb 3.9 (3.1)
I/σb 10.9 (1.7)
Number of atoms
 Protein 4933
 Sulfate/glycerol/water 2 × 5/2 × 6/571
Average B value for all atoms (Å2) 25.0
R cryst b,c (%) 16.2 (27.1)
R free b, c (%) 18.5 (25.1)
Rms bond length (Å) 0.021
Rms bond angles (°) 2.02
Ramachandran outliers 0

a R sym = ∑|Ii − <I > |/∑Ii, where Ii is the intensity of i th observation and I is the mean intensity of the reflection

bValues in parentheses are for reflections in the highest resolution shell

c R cryst = ∑|F obs − F calc|/∑|F obs| where F obs and F calc are the observed and calculated structure factor amplitudes, respectively. R cryst and R free were calculated using the working and test sets, respectively