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. 2009 Oct 30;65(Pt 11):1123–1127. doi: 10.1107/S174430910903663X

Table 1. Data-collection statistics.

Values in parentheses are for the highest resolution shell.

  Native Se-Peak1 Se-Peak2 Se-Merged
Beamline Bessy-MX BL-14.1
Detector Rayonics MX-225 3 × 3 CCD detector
Temperature (K) 100
Wavelength (Å) 0.95373 0.97966
Space group P21212 P21212 P21212 P21212
Unit-cell parameters (Å, °)
a (Å) 153.34 153.11 153.40  
b (Å) 163.10 163.18 163.96  
c (Å) 51.93 51.98 52.06  
 α = β = γ (°) 90 90 90  
Resolution range (Å) 2.54 (2.54–2.61) 3.4 (3.4–3.49) 3.0 (3.0–3.08) 3.0 (3.0–3.08)
Unique reflections 43804 (3072) 34062 (2390) 50039 (3637) 50308 (3639)
Average multiplicity 7.05 (6.1) 5.09 (4.74) 2.62 (2.50) 6.05 (2.50)
Completeness (%) 99.6 (95.2) 98.4 (91.5) 98.9 (96.4) 99.4 (96.4)
Mean I/σ(I) 24.39 (3.17) 13.60 (4.25) 10.51 (2.01) 9.86 (1.13)
Rmerge (%) 7.2 (63.2) 10.7 (38.2) 9.4 (52.7) 15.1 (52.7)
Rmeas (%) 7.8 (69.1) 11.9 (42.9) 11.9 (67.4) 16.4 (67.2)
Rmrgd-F§ (%) 9.5 (55.5) 12.3 (40.5) 21.0 (90.8) 17.3 (91.7)
Wilson B value (Å2) 50.381 49.19 48.712 61.26

R merge = Inline graphic Inline graphic, where I i(hkl) is the intensity measurement for reflection hkl and 〈I(hkl)〉 is the mean intensity of symmetry-related reflections and replicates.

R meas is defined as Inline graphic Inline graphic Inline graphic (Diederichs & Karplus, 1997).

§

R mrgd-F is defined as Inline graphic Inline graphic (Diederichs & Karplus, 1997).