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. 2016 Jan 13;7:10355. doi: 10.1038/ncomms10355

Table 2. Data collection and refinement statistics for molecular replacement.

  QUA1-KHUAAU STARAUUAAA KH-QUA2AAUAAU KHAAAUAA
Data collection
 Beamline Diamond I03 Diamond I03 Diamond I04-1 Diamond I04-1
 Space group P 1 21 1 P 1 21 1 P 21 21 21 C 2 2 21
  Cell dimensions
   a, b, c (Å) 54.88, 46.06, 83.98 51.601, 79.967, 53.831 42.38, 45.56, 151.98 93.73, 162.22, 113.04
   α, β, γ (°) 90, 96.36, 90 90, 101.05, 90 90, 90, 90 90, 90, 90
 Resolution (Å) 43.5–2.13 (2.206–2.13) 25.68–3.03 (3.138–3.03) 43.64–2.3 (2.382–2.3) 81.16–2.87 (3.02–2.87)
Rmerge 0.05636 (0.6557) 0.08798 (0.3612) 0.08045 (0.8574) 0.1907 (0.7811)
 CC1/2 0.999 (0.849) 0.988 (0.8) 0.998 (0.898) 0.989 (0.7)
 CC* 1 (0.958) 0.997 (0.939) 1 (0.973) 0.997 (0.908)
I/σI 18.29 (3.26) 8.10 (1.96) 21.25 (3.32) 8.07 (2.53)
 Completeness (%) 0.99 (1.00) 0.94 (0.93) 1.00 (1.00) 99.83 (99.03)
 Redundancy 6.5 (6.6) 2.6 (2.6) 12.6 (12.9) 6.9 (7.2)
 Wilson B-factor 47.40 55.64 46.13 49.63
 Twin fraction 0.198
         
Refinement
 Resolution (Å) 43.5–2.13 (2.206–2.13) 28.51–3.03 (3.138–3.03) 43.64–2.3 (2.382–2.3) 81.16–2.87 (3.02–2.87)
 No. of reflections
  Total 153,246 (15,486) 20,330 (1,967) 173,701 (17,282) 137,428 (14,177)
  Unique 23,555 (2,352) 7,888 (771) 13,734 (1,340) 20,040 (1,962)
Rwork/Rfree 0.2043–0.2565 (0.2815–0.3532) 0.2207–0.2693 (0.2894–0.3744) 0.2273–0.2694 (0.2641–0.3884) 0.1875–0.2358 (0.2583–0.3236)
 No. of atoms 2,597 2,606 1,927 5,631
  Protein 2,418 2,350 1,800 5,356
  RNA 168 256 106 260
  Ion 0 0 0 15
  Water 11 0 21 0
 B-factors 66.46 55.88 56.71 52.05
  Protein 66.31 55.93 56.60 52.62
  RNA 69.98 55.39 60.44 39.89
  Ion 46.08
  Water 45.43 47.48
 Root mean squared deviations
  Bond lengths (Å) 0.015 0.003 0.015 0.013
  Bond angles (°) 1.51 0.669 1.81 1.46
 Ramachandran plot
  % Favoured 96 98 98 95
  % Outliers 0.34 0.35 0 1.5
 Molprobity
  Clashcores 14.83 5.04 3.91 20.6