Hello all, please consider the scenario of a manuscript that, among other things, describes 20 crystal structures. Suppose the journal editor requires a Table 1. I now looking for a tool to prepare such table with high accuracy and little effort. My PDB deposition workflow includes the preparation of mmcif coordinates with pdb_extract. The mmcif file is complete in the sense that after upload to RCSB-ADIT, virtually no additional information is required for deposition. My intuition was to combine CSV and IOTBX python modules and produce the table via input of a list of mmcif files. The current phenix table_1 tool provides some, but not all of that functionality, and I thought once familiar with the python modules, I would quickly write the script. After confirming that the example at http://cctbx.sourceforge.net/iotbx_cif/ works with my cctbx installation, I attempted to transform that code to read in PDB mmcif coordinates: <code> test_structure = iotbx.cif.reader( file_path="/tmp/1NXC.cif").build_crystal_structures()["1NXC"] </code> which throws an exception: <output> Traceback (most recent call last): File "1NXC.py", line 3, in <module> test_structure = iotbx.cif.reader(file_path="/tmp/1NXC.cif").build_crystal_structures()["1NXC"] KeyError: '1NXC' </output> How do I need to write the code so that it returns a python object with access to all the cif items? Thank you, Wolfram Tempel