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 B (Å2) | 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.