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. 2014 Mar 25;70(Pt 4):505–508. doi: 10.1107/S2053230X14005081

Table 1. Data-collection statistics.

Values in parentheses are for the outer shell.

Source Beamline 7A, PAL
Wavelength (Å) 0.97935
Detector ADSC Q270 CCD
Temperature of data collection (K) 100
Crystal-to-detector distance (mm) 350
Rotation range per image (°) 1
Total rotation range (°) 360
Exposure time per image (s) 5
Resolution range (Å) 50.0–2.8 (2.85–2.80)
Space group P212121
Unit-cell parameters (Å) a = 113.4, b = 116.7, c = 176.5
Total No. of reflections 413163
No. of unique reflections 55982
Completeness (%) 96 (92)
Molecules per asymmetric unit 6
V M3 Da−1) 2.8
Solvent content (%) 56.3
Average 〈I/σ(I)〉 12.9 (1.6)
R merge (%) 9.1 (42.0)
Multiplicity 7.4 (3.7)

R merge = Inline graphic Inline graphic, where I(hkl) is the intensity of reflection hkl, Inline graphic is the sum of the overall reflections and Inline graphic is the sum over the i measurements of reflection hkl.