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. 2012 Aug 28;7(8):e43965. doi: 10.1371/journal.pone.0043965

Table 1. Crystal properties and data collection.

Meclofenamic acid Mefenamicacid (R)-Flurbiprofen (R)-Ibuprofen (R)-Naproxen Indomethacin pH 7.5 Zomepirac Sulindac
Space group P212121 P212121 P212121 P212121 P212121 P212121 P212121 P212121
Unit-cell parametersa, b, c (Å) 58.32, 64.79,96.28 58.28, 64.56,96.60 56.87, 63.77,95.67 57.79, 64.53,96.18 58.55, 64.58,96.56 56.66, 63.94,96.52 57.29, 64.04,95.98 58.38, 64.48,96.85
Beamline AS MX-2 AS MX-2 AS MX-2 AS MX-2 Rotating anode Rotating anode AS MX-2 AS MX-2
Resolution 1.95 (2.06–1.95) 2.00 (2.11–2.00) 2.00 (2.11–2.00) 1.80 (1.90–1.80) 1.90 (2.00–1.90) 1.73 (1.82–1.73) 1.90 (2.00–1.90) 2.10 (2.21–2.10)
Wavelength (Å) 0.97941 0.97941 0.97941 0.97941 1.541799 1.541799 0.97941 0.97941
R merge 0.082 (0.610) 0.115 (0.673) 0.177 (0.531) 0.104 (0.705) 0.090 (0.881) 0.086 (0.646) 0.109 (0.705) 0.118 (0.614)
Completeness (%) 99.8 (99.7) 99.9 (100.0) 99.1 (98.3) 99.9 (99.9) 100.0 (100.0) 96.7 (91.6) 98.7 (98.1) 99.9 (100.0)
Observed reflections 197246 363587 345079 417231 1145663 889385 410545 156593
<I/σ(I)> 17.2 (3.3) 20.5 (4.5) 10.4 (4.5) 17.7 (3.8) 37.1 (5.5) 26.8 (4.6) 21.2 (4.9) 13.7 (3.6)
Multiplicity 7.2 (7.4) 14.4 (14.6) 14.5 (14.9) 12.2 (12.5) 38.8 (38.2) 24.7 (14.9) 14.6 (14.9) 7.1 (7.3)
Wilson B2) 24.5 23.2 25.4 21.9 26.6 21.5 19.9 24.9

Data for the high resolution shell are shown in parentheses.

R merge = ΣhklΣi | Ii(hkl) − <I(hkl)> |/ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity of the ith measurement of an equivalent reflection with indices hkl.