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new version of mmCIF

Jiansheng Jiang (jiang@bach.pdb.bnl.gov)
Tue, 28 Jan 1997 01:54:14 -0500 

             28-Jan-97
Dear mmCIF,

We are very pleased to see the new version of
mmCIF (0.8.11, 1997) was released on Jan. 23, 1997.

It is significant that the new mmCIF
includes a number of new tokens which is related to
PDB REMARK3.

As found by Fran and Herb Bernstein, there some differences
between our (the PDB) subset of mmCIF for Structure Factors files
and mmCIF dictionary, specifically:

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 1. cifSF_dictionary has __refln.index_l
>    It should be          _refln.index_l

This is a typo in our dictionary - we need to correct it.
Hopefully this typo are not in the released SF files.

> 2. The PDB has been using  _refln.F_meas_sigma_au
>    mmCIF uses              _refln.F_meas_au_sigma

It seems that mmCIF "_refln.F_meas_au_sigma" make more sense
in which "_au" applys to "F_meas" not to "_sigma".   PDB would
change "_refln.F_meas_sigma_au" to "_refln.F_meas_au_sigma".
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


We will make necessary corrections in our dictionary
to agree with mmCIF97, but it would be helpful to us
if the mmCIF working group give more explanations on

(a) the rule of using of uppercase and lowercase,
e.g. F, A, B, R, MIR, MAD, MR, etc.

(b) the rule of using of "." and "_";
where should be ".", or "_" or both are ok.

(c) well-inform the PDB what changes
have been made.

best regards,
Jiansheng Jiang & Joel L. Sussman


-----------------------------------------------------------------------
 Prof. Joel L. Sussman
 Protein Data Bank                       jls@bnl.gov
 Biology Department, Bldg. 463           (516) 344 6355 tel-office
 Brookhaven National Laboratory          (516) 344 2176 fax
 Upton, N.Y. 11973-5000 USA
                              &
 Prof. Joel L. Sussman                   joel@sgjs3.weizmann.ac.il
 Dept. of Structural Biology             +972 8 934 2638 tel-office
 Weizmann Institute of Science           +972 8 934 4159 fax
 Rehovot 76100 Israel

 http://www.weizmann.ac.il/~jsgrp/joel.html
-----------------------------------------------------------------------

--
====================================================================
Jiansheng Jiang Ph.D.          |
Protein Data Bank              | Phone: (516) 344-6388
Biology Department, Bldg 463   | Fax:   (516) 344-5751
Brookhaven National Laboratory | mailto://jiang@bnl.gov
Upton NY 11973-5000, USA       | http://www.pdb.bnl.gov/~jiang
====================================================================


-- 
====================================================================
Jiansheng Jiang Ph.D.          | 
Protein Data Bank              | Phone: (516) 344-6388            
Biology Department, Bldg 463   | Fax:   (516) 344-5751
Brookhaven National Laboratory | mailto://jiang@bnl.gov
Upton NY 11973-5000, USA       | http://www.pdb.bnl.gov/~jiang  
====================================================================