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. 2012 Aug 3;7(8):e42775. doi: 10.1371/journal.pone.0042775

Table 1. Data collection and refinement statistics.

Crystal name Wild-type Se-Met-crystal
Space group P4132 P4132
Unit cell (Å) a = b = c = 82.285 a = b = c = 82.370
Wavelength (Å) 1.5418 0.9795
Resolution range (Å) 50–1.75 (1.81-1.75)a 50–2.52 (2.52-2.37)a
No. of unique reflections 9,648 6,549
Redundancy 9.4(2.8)a 38.7(39.8)a
R sym (%)b 4.1(40)a 8.6(14.2)a
I/σ 46.1(2.6)a 57.8(37.8)a
Completeness (%) 95.2(78.1)a 99.9(100)a
FOM 0.763
Refinement
Resolution range (Å) 21.99∼1.75
R crystal (%)c 19.2
R free (%)d 23.2
RMSDbond (Å) 0.007
RMSDangle(°) 1.014
Number of
Protein atoms 739
Ligand atoms 20
Solvent atoms 89
Residues in (%)
most favored 75
additional allowed 4
Generously allowed 0
disallowed 0
Average B factor (Å2) of
Protein 20.48
Ligand atoms 37.40
a

the highest resolution shell.

b

Inline graphic.

c

R crystal = Inline graphic.

d

R free, calculated the same as R crystal, but from a test set containing 5% of data excluded from the refinement calculation.