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. 2013 Apr 17;41(11):5912–5926. doi: 10.1093/nar/gkt268

Table 1.

Data collection and refinement statistics

Data set SM-SBV Na SBV N BUNV N
Wavelength (Å) 0.9796 0.9464 1.1267
Space group P32 P32 C2
Cell parameters (Å,°) a = 80.17 a = 81.03 a = 328.24
b = 80.17 b = 81.03 b = 88.72
c = 128.47 c = 128.55 c = 88.72
α = 90.00 α = 90.00 α = 90.00
β = 90.00 β = 90.00 β = 94.30
γ = 120.00 γ = 120.00 γ = 90.00
Total reflections 660 751 (47587) 77 156 (11 307) 157 101 (15 674)
Unique reflections 14 225 (2925) 24 459 (3580) 47 586 (4503)
Resolution (Å)
             Overall 190.58–3.28 61.59–2.75 128.47–3.20
             (High-resolution shell) (3.54–3.28) (2.90–2.75) (3.30–3.20)
             Rmerge (%)b 56.9 (132.4)a 7.7 (56.2) 5.1 (59.2)
             Rpim (%)d 11.6 (43.6) 7.7 (55.7) 4.8 (55.4)
             Rcryst (%)d 23.08 16.41 24.68
             Rfree (%)c 25.72 20.13 29.68
             Completeness (%) 99.8 (99.2) 99.8 (100) 96.9 (99.0)
             Redundancy 46.4 (16.3) 3.2 (3.2) 3.3 (3.5)
             I/σ(I) 13.9 (2.0) 8.7 (2.0) 13.2 (1.9)
             VM (Å3/Da) 2.31 2.31 2.41
             Mol. per AU 4 4 8
             Reflections working set 13 481 23 228 44 762
             Free R-value set (number of reflections) 5.0% (713) 5.0%(1219) 5.1% (2383)
             RMSD bond lengths (Å) 0.005 0.010 0.006
             RMSD bond angles (°) 0.996 1.291 1.327
Number of atoms used in refinement
             Non-hydrogen atoms 7048 7182 16 571
             Protein atoms 7064 7158 14 811
             Nucleic acid atoms 0 0 1760
             Water molecules 16 24 0
Mean B value (Å2)
             Total 69.1 78.9 139.1
             Protein atoms 69.1 79.0 139.1
             RNA atom N/A N/A 158.2
             Water molecules 44.9 59.7 N/A
Ramachandran plot statistics (%)
             Preferred region 90.60 95.15 91.61
             Allowed region 6.68 3.83 6.67
             Outliers 2.72 1.01 1.72

aThis data set was only partially refined until the structure was good enough to serve as a molecular replacement model for the other two data sets. SM = selenomethionine.

bRmerge is defined as 100 × Σ∣I − <I>∣/Σ I, where I is the intensity of the reflection.

cRcryst = Σ∣∣Fo∣ − ∣Fc∣ ∣/Σ∣Fo∣, where Fo and Fc are observed and calculated structure factors, respectively.

dThe high Rmerge values of this data set reflect its very high redundancy; therefore, the Rpim values have also been included, as they are a better measure of the intrinsic quality of highly redundant data.