> -----Original Message----- > From: [EMAIL PROTECTED] > [mailto:[EMAIL PROTECTED] On Behalf Of Anastassis Perrakis > Sent: 05 December 2007 13:45 > To: Jianghai Zhu > Cc: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] refmac5.3 vs refmac5.4 > > > On Dec 5, 2007, at 14:05, Jianghai Zhu wrote: > > > Hi all, > > I updated refmac5.3 to refmac5.4 and found out that the > reported RMSDs are quite different from these two versions > even the refining protocols are the same. > > refmac5.3 > rmsBOND rmsANGLE rmsCHIRAL > 0.006 0.694 0.046 > > > refmac5.4 > rmsBOND rmsANGLE rmsCHIRAL > 0.015 1.150 0.004 > > > The R and Rfree are very similar from these two > versions of refmac5. Does refmac5.4 have different geometry > weights from refmac5.3? Which one is more reasonable? > > > > besides the obvious answer that Garib gave (I agree...5.4 is > better), it might be good to remind (without going to the > long previous discussions about the best > rmsBOND), that its the users responsibility to choose correct weights.
Tassos, whilst not wishing to rerun this argument all over again (in any case I have nothing further to add to it), I should point out that this month's Acta D contains a letter I wrote in response to an earlier article on this subject: http://journals.iucr.org/d/issues/2007/05/00/wd5076/wd5076.pdf My letter is here: http://journals.iucr.org/d/issues/2007/12/00/gx5119/gx5119.pdf and for the opposing view also see: http://journals.iucr.org/d/issues/2007/12/00/be5098/be5098.pdf This is also relevant: http://journals.iucr.org/d/issues/2007/10/00/be5093/be5093.pdf As you said, it's the user's responsibility to make up his/her own mind based on the theoretical arguments and the experimental evidence. -- Ian Disclaimer This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing [EMAIL PROTECTED] and destroy all copies of the message and any attached documents. Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof. Astex Therapeutics Ltd., Registered in England at 436 Cambridge Science Park, Cambridge CB4 0QA under number 3751674
