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. 2015 Oct 31;71(Pt 11):2328–2343. doi: 10.1107/S1399004715017927

Table 1. Data collection and processing.

Values in parentheses are for the outer shell.

  BR1 BR2 Thaumatin Lysozyme Thermolysin Maelstrom
Diffraction source ID29, ESRF ID29, ESRF ID29, ESRF ID23-1, ESRF ID23-1, ESRF ID23-1, ESRF
Wavelength () 0.976 0.976 0.969 0.979 1.282 0.979
Temperature (K) 100 100 100 100 100 100
Detector PILATUS3 6M PILATUS3 6M PILATUS3 6M PILATUS 6M PILATUS 6M PILATUS 6M
Beam diameter (m) 20 10 10 10 10 10
Flux (photonss1) 3 1011 1.5 1011 8.7 1011 3.5 1010 4.0 1010 9.5 1010
Absolute dose per point, two-dimensional grid (MGy) 0.013 0.16 0.016 0.085 0.17 0.34
Absolute dose per partial data set (MGy) 3.4 6.8 2.1 11.9 20.4 4.5
Partial data sets collected 10 59 100 54 96 137
Partial data sets processed 10 38 78 40 77 122
Partial data sets merged 9 10 74 21 49 45
Space group P63 P63 P41212 P21 P6122 H32
Unit-cell parameters (, ) a = b = 61.13, c = 110.31 a = b = 61.25, c = 110.89 a = b = 57.93, c = 150.64 a = 27.58, b = 62.64, c = 59.55, = 91.06 a = b = 92.87, c = 92.87 a = b = 109.95, c = 623.53
Resolution range () 20.052.29 (2.412.29) 19.732.54 (2.682.54) 19.761.19 (1.261.19) 19.731.59 (1.681.59) 19.881.27 (1.331.27) 20.103.46 (3.653.46)
Total No. of reflections 47395 37209 4188764 96305 3330113 562987
No. of unique reflections 9802 7306 81704 23004 80728 19167
Completeness (%) 92.7 (90.6) 96.7 (81.4) 99.4 (96.1) 85.0 (82.1) 92.0 (53.4) 98.7 (94.6)
Multiplicity 4.8 (4.6) 5.1 (4.3) 51.3 (48.4) 4.2 (4.0) 41.3 (8.6) 29.4 (27.7)
Half-set correlation CC1/2 0.998 (0.409) 0.938 (0.263) 0.999 (0.692) 0.989 (0.541) 0.998 (0.321) 0.997 (0.39)
I/(I) 13.0 (2.7) 4.8 (1.2) 48.7 (2.8) 8.0 (2.2) 25.4 (2.7) 9.5 (1.2)
R p.i.m. 0.050 (0.548) 0.181 (0.797) 0.034 (0.503) 0.080 (0.486) 0.017 (0.344) 0.078 (0.638)
B factor, Wilson plot (2) 37.0 26.5 9.6 12.5 14.9 88.1