Published June 9, 2021 | Version v1
Dataset Open

Updated Thaumatin tutorial data set for DIALS

Authors/Creators

  • 1. Diamond Light Source

Description

Data recorded as part of routine commissioning at Diamond Light Source beamline i03 from a thaumatin standard protein sample. Automated processing with xia2 gives:

 

For AUTOMATIC/DEFAULT/NATIVE                 Overall    Low     High
High resolution limit                           1.63    4.42    1.63
Low resolution limit                           54.20   54.23    1.66
Completeness                                   91.4    98.1    52.3
Multiplicity                                    3.2     3.4     1.6
I/sigma                                        12.4    49.2     0.3
Rmerge(I)                                     0.070   0.031   1.075
Rmerge(I+/-)                                  0.063   0.027   0.922
Rmeas(I)                                      0.081   0.036   1.362
Rmeas(I+/-)                                   0.080   0.034   1.247
Rpim(I)                                       0.040   0.018   0.817
Rpim(I+/-)                                    0.048   0.021   0.833
CC half                                       0.998   0.998   0.392
Wilson B factor                              21.110
Anomalous completeness                         69.7    91.3    17.6
Anomalous multiplicity                          1.9     2.1     1.2
Anomalous correlation                        -0.025   0.345  -0.308
Anomalous slope                               0.915
dF/F                                          0.086
dI/s(dI)                                      0.903
Total observations                            95615    6183    1370
Total unique                                  30248    1818     850
Assuming spacegroup: P 41 21 2
Unit cell (with estimated std devs):
58.1046(2) 58.1046(2) 150.4201(7)
90.0       90.0        90.0  

Data consist of 500 x 0.1° rotation images recorded on an Eiger 2XE 16M detector with a 2ms exposure time (i.e. a total of 1s of exposure time for the full data set). Data are deliberately small to facilitate quick processing while being relatively complete thanks to the high symmetry of the sample, and are properly recorded i.e. finely sliced. 

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