You will usually start a project with unmerged data or even images but if you have already merged data then this task will import it into CCP4I2 - converting to the MTZ format if necessary and creating a Reflection data object and also a FreeR data object if FreeR data is available. The task will then run some of the tools usually associated with Data Reduction to provide a report on the quality of the data.
The task will import files in the usual CCP4 MTZ format, mmCIF format (as is usually distributed by the PDB (PDBe, RCSB, PDBj) with a file name of the form xnyzsf.ent) and Scalepack format (usually has entension .sca). The latter two formats are readable files whose first few lines are of the form:
data_r4oogsf # _audit.revision_id 1_0 _audit.creation_date 2014-04-16 _audit.update_record 'Initial release' # _cell.entry_id 4oog _cell.length_a 157.9720 _cell.length_b 183.8040 _cell.length_c 61.2890 ... ... loop_ _refln.crystal_id _refln.wavelength_id _refln.scale_group_code _refln.index_h _refln.index_k _refln.index_l _refln.status _refln.F_meas_au _refln.F_meas_sigma_au 1 1 1 0 0 2 o 108.900 1.6000 1 1 1 0 0 4 o 73.900 1.1000 1 1 1 0 0 6 o 32.700 0.5000 1 1 1 0 0 10 o 19.100 0.5000 1 1 1 0 0 12 o 56.300 0.9000
MMCIF files are very flexible and very variable, beware the same format may contain atomic coordinates rather than reflection data. The file may or may not contain space group, cell and wavelength information.
1
-987
108.742 61.679 71.652 90.000 97.151 90.000 c2
-50 0 2 3530.5 733.8
-50 0 3 210.8 357.2
-50 0 6 1930.8 547.3
This file format contains spacegroup and cell data but not wavelength.
CCP4I2 supports the commonly used reflection file formats but there are some others which can be converted to MTZ by the appropriate CCP4 program:
| convert2mtz | CNS, PHS and SHELX |
| dtrek2mtz | d*trek |
The report from this job is a sub-set of the report from the Data reduction task.