Dear ccp4ers,
I have refined several structures using refmac5 within ccp4i and tried to upload the output mmcif files to the pdb in order to deposit the coordinates/structure factors. However, during the initial upload process when the files are scanned I get the following errors: ERROR - Read file 'input_file_1' failed: syntax error at line 30421 ERROR - syntax error at line 30426 Warning - Duplicate category name chem_comp_atom at line 30428 Warning - Duplicate category name chem_comp_bond at line 30446 Warning - Duplicate category name chem_comp_angle at line 30467 ERROR - syntax error at line 30581 ERROR - syntax error at line 30585 These all lie after the coordinates in the dictionary part of the file. When I have investigated this I cannot see any duplicated category names that would result in the above warnings and the syntax errors are not a result of anything obvious. I have checked for hidden characters, found none, and can see nothing else wrong. Finally, line 30585 does not exist, the file stops at 30584. Has anyone had similar problems or any suggestions that might solve this? Thanks, Steve Dr Stephen Carr Research Complex at Harwell (RCaH) Rutherford Appleton Laboratory Harwell Oxford Didcot Oxon OX11 0FA United Kingdom Email [email protected] tel 01235 567717 This email and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorized recipient of the addressee, please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to this email. Any views or opinions presented are solely those of the author and do not necessarily represent those of the Research Complex at Harwell. There is no guarantee that this email or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. We use an electronic filing system. Please send electronic versions of documents, unless paper is specifically requested. This email may have a protective marking, for an explanation, please see: http://www.mrc.ac.uk/About/informationandstandards/documentmarking/index.htm. ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
