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. 2015 Oct 31;71(Pt 11):2217–2226. doi: 10.1107/S1399004715015503

Table 2. Examples of unit-cell parameters obtained from data processing with HKL-2000, XDS and MOSFLM in the proper symmetry, as well as symmetry reduced to P1.

For each data set the structure name, data resolution, total rotation range and detector type is given on the first line, followed by the unit-cell parameters refined in P1 and in higher symmetry by the three data-processing programs. Maximum deviations of the unit-cell lengths (a) (absolute and relative) and angles () between data processing in the two symmetries are given in the last three columns.

Program Space group a () b () c () () () () (a) () (a)/a (%) () ()
MFT, 1.70, 360, MAR300HS
HKL-2000 P41212 61.553 61.553 106.990 90 90 90      
HKL-2000 P1 61.577 61.565 106.990 90.007 89.991 89.932 0.024 0.04 0.068
XDS P41212 61.541 61.541 106.983 90 90 90      
XDS P1 61.514 61.525 106.947 90.005 90.017 90.065 0.036 0.06 0.065
MOSFLM P41212 61.51 61.51 106.99 90 90 90      
MOSFLM P1 61.44 61.58 106.97 90.02 89.93 90.00 0.07 0.11 0.07
HPP_INO, 1.50, 200, MAR300HS
HKL-2000 P21 61.933 89.337 92.326 90 96.985 90      
HKL-2000 P1 61.905 89.318 92.326 89.924 97.008 90.101 0.028 0.04 0.101
XDS P21 61.931 89.364 92.365 90 97.005 90      
XDS P1 61.908 89.331 92.334 90.090 97.002 89.920 0.033 0.04 0.090
MOSFLM P21 61.85 89.11 92.20 90 97.00 90      
MOSFLM P1 61.86 89.13 92.22 89.94 97.00 90.06 0.02 0.02 0.06
HPP_Ca_INO, 1.40, 250, MAR300HS
HKL-2000 P21 61.972 89.450 92.224 90 96.857 90      
HKL-2000 P1 61.968 89.430 92.208 90.156 96.863 90.041 0.020 0.02 0.156
XDS P21 62.024 89.458 92.230 90 96.914 90      
XDS P1 62.027 89.467 92.228 90.118 96.909 90.009 0.009 0.01 0.118
MOSFLM P21 61.98 89.43 92.28 90 96.86 90      
MOSFLM P1 61.95 89.38 92.12 89.83 96.85 89.98 0.16 0.02 0.17
HPP_Mg_HOL, 1.44, 360, MAR300HS
HKL-2000 P21 61.951 89.461 92.203 90 96.928 90      
HKL-2000 P1 61.950 89.441 92.213 90.062 96.904 89.905 0.020 0.02 0.095
XDS P21 62.083 89.513 92.153 90 96.752 90      
XDS P1 62.092 89.528 92.163 90.025 96.750 90.009 0.015 0.02 0.025
MOSFLM P21 61.94 89.26 92.08 90 96.90 90      
MOSFLM P1 61.94 89.44 92.21 90.11 96.93 89.85 0.18 0.02 0.15
HPP_Mg_HOLP, 1.44, 250, MAR300HS
HKL-2000 P21 61.883 88.858 92.175 90 96.910 90      
HKL-2000 P1 61.876 88.841 92.169 90.048 96.916 90.992 0.017 0.02 0.048
XDS P21 61.864 88.796 92.140 90 96.918 90      
XDS P1 61.859 88.784 92.128 90.045 96.917 90.004 0.012 0.01 0.045
MOSFLM P21 61.88 88.83 92.20 90 96.87 90      
MOSFLM P1 61.88 88.82 92.18 89.99 96.88 90.00 0.02 0.02 0.01
HPP_Mg_INO, 1.50, 250, MAR300HS
HKL-2000 P21 62.158 89.459 92.361 90 96.900 90      
HKL-2000 P1 62.145 89.427 92.302 89.989 96.891 90.104 0.059 0.06 0.104
XDS P21 62.090 89.519 92.161 90 96.752 90      
XDS P1 62.099 89.535 92.171 90.024 96.750 90.010 0.016 0.02 0.024
MOSFLM P21 62.02 89.16 92.13 90 96.90 90      
MOSFLM P1 62.05 89.21 92.17 90.02 96.91 90.05 0.05 0.06 0.05
HPP_Mg_soakHOLP, 1.43, 250, MAR300HS
HKL-2000 P21 61.890 89.826 92.602 90 97.071 90      
HKL-2000 P1 61.881 89.813 92.590 89.982 97.069 89.997 0.013 0.01 0.018
XDS P21 61.865 89.805 92.569 90 97.057 90      
XDS P1 61.841 89.769 92.532 90.033 97.056 90.003 0.037 0.04 0.033
MOSFLM P21 61.91 89.90 92.64 90 97.07 90      
MOSFLM P1 61.94 89.94 92.66 90.03 97.07 89.97 0.04 0.04 0.03
HPP_Mg_paratone, 1.50, 360, MAR300HS
HKL-2000 P4212 86.947 86.947 61.836 90 90 90      
HKL-2000 P1 86.903 86.872 61.790 90.023 90.120 90.095 0.075 0.09 0.095
XDS P4212 86.993 86.993 61.862 90 90 90      
XDS P1 86.821 86.868 61.765 90.123 90.018 90.085 0.172 0.20 0.123
MOSFLM P4212 87.00 87.00 61.82 90 90 90      
MOSFLM P1 86.91 86.92 61.78 89.87 89.94 90.02 0.09 0.10 0.13
PROTK, 1.30, 330, MAR300
HKL-2000 P43212 67.547 67.547 106.883 90 90 90      
HKL-2000 P1 67.541 67.554 106.884 90.006 89.998 89.993 0.007 0.01 0.007
XDS P43212 67.550 67.550 106.886 90 90 90      
XDS P1 67.543 67.557 106.886 90.003 90.006 90.005 0.007 0.01 0.006
MOSFLM P43212 67.54 67.54 106.87 90 90 90      
MOSFLM P1 67.55 67.53 106.88 90.01 90.00 90.01 0.01 0.02 0.01
LSS, 1.40, 200, MAR225
HKL-2000 P21 37.436 107.366 56.602 90 102.147 90      
HKL-2000 P1 37.437 107.368 56.604 90.003 102.147 89.990 0.002 0.01 0.010
XDS P21 37.433 107.341 56.602 90 102.155 90      
XDS P1 37.435 107.346 56.604 90.006 102.155 90.008 0.005 0.01 0.008
MOSFLM P21 37.42 107.31 56.61 90 102.15 90      
MOSFLM P1 37.41 107.29 56.59 89.97 102.14 89.97 0.02 0.04 0.03
RFP, 1.46, 200, MAR225
HKL-2000 P212121 52.336 53.156 106.466 90 90 90      
HKL-2000 P1 52.337 53.155 106.466 90.006 89.997 89.985 0.001 0.01 0.015
XDS P212121 52.485 53.200 106.533 90 90 90      
XDS P1 52.480 53.125 106.498 90.038 90.030 90.155 0.075 0.01 0.155
MOSFLM P212121 52.35 53.20 106.48 90 90 90      
MOSFLM P1 52.36 53.20 106.47 89.99 90.02 89.98 0.01 0.02 0.02