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. 2007 Jul 21;63(Pt 8):678–681. doi: 10.1107/S1744309107032344

Table 1. Data-collection statistics.

Values in parentheses are for the last shell.

  Mg2+ present Mg2+ present, SeMet Mg2+ absent Mg2+ absent, SeMet
Wavelength (Å) 1.0000 0.97911 1.0000 0.97909
Temperature (K) 100 100 100 100
Space group P6522 P6522 P212121 P212121
Unit-cell parameters (Å, °) a = b = 57.7, c = 317.6, α = β = 90, γ = 120 a = b = 57.8, c = 317.7, α = β = 90, γ = 120 a = 77.0, b = 100.3, c = 100.3, α = β = γ = 90 a = 77.1, b = 100.2, c = 100.2, α = β = γ = 90
Resolution (Å) 50–2.3 (2.34–2.30) 50–2.3 (2.38–2.30) 50–3.5 (3.56–3.50) 50–3.9 (3.97–3.90)
Measured reflections 268641 247439 106648 65842
Unique reflections 14966 14932 10184 7460
Completeness (%) 98.8 (99.3) 98.9 (98.8) 99.0 (96.9) 99.3 (98.4)
Redundancy 18.0 (16.0) 16.6 (14.0) 10.5 (5.2) 8.8 (5.4)
I/σ(I) 68.6 (8.2) 60.0 (7.4) 49.9 (1.9) 41.9 (2.2)
Rmerge 0.057 (0.260) 0.083 (0.374) 0.052 (0.406) 0.070 (0.381)

Bijvoet pairs were not merged in the calculation of redundancy.

R merge = Inline graphic Inline graphic, where I i is the observed intensity and 〈I i〉 is the average intensity over symmetry-equivalent measurements.