Skip to main content
. 2012 Aug 18;68(Pt 9):1108–1117. doi: 10.1107/S0907444912021361

Table 1. Processing and refinement statistics for the first and last thaumatin data set at each temperature.

All samples initially diffracted beyond the resolution limit of our experimental geometry (1.52 Å). As the samples became damaged the resolution dropped and scaling was truncated so that 〈I〉/〈σ(I)〉 = 2 in the highest resolution bin (of a total of ten bins). R merge, intensity statistics, mosaicity and unit-cell parameters were determined with DENZO/SCALEPACK (Otwinowski & Minor, 1997). R values and atomic B factors were determined with BUSTER-TNT (Blanc et al., 2004). Data sets at intermediate doses exhibited statistics that interpolated between those of the first and last data sets within error.

  25 K 100 K 180 K 240 K 300 K
Data set First Last First Last First Last First Last First Last
PDB code 4ek0 4eka 4ekb 4ekh 4eko 4ekt 4el2 4el3 4el7 4ela
Resolution (Å) 1.52 1.55 1.52 1.75 1.52 1.75 1.52 1.95 1.52 2.00
Unit-cell parameters (Å)
a = b 57.130 57.350 57.390 57.510 57.770 57.900 58.270 58.320 58.370 58.330
c 150.30 150.78 149.74 149.90 149.94 150.07 150.72 150.75 151.27 151.30
I 3092.1 2074.8 1909.7 1232.8 657.4 409.0 373.2 131.6 254.7 106.6
I〉/〈σ(I)〉 37.66 31.67 33.68 27.09 26.29 21.87 22.89 13.70 20.37 12.84
Reflections 38888 37321 39378 26246 39290 26034 38012 18682 35453 17277
R merge (%) 8.4 8.8 8.5 11 7.5 8.8 7.8 9.9 8.2 13
Wilson B2) 15.39 22.39 16.67 24.93 16.00 23.20 18.44 25.29 18.34 26.93
Mean B2) 19.16 26.04 20.22 27.53 19.17 26.39 23.28 29.94 24.06 31.95
R/R free (%) 18.4/20.1 19.1/20.0 17.5/19.3 18.1/21.1 17.0/18.8 17.5/20.1 16.2/19.2 16.2/20.2 16.3/18.0 16.3/19.2
Mosaicity (°) 0.232 0.442 0.194 0.433 0.190 0.269 0.057 0.147 0.041 0.163