<mailto:CCP4BB@JISCMAIL.AC.UK>; Robert Nicholls
http://lmb.cam.ac.uk/>>
Subject: Re: [ccp4bb] metal coordination at low
resolution - restraints
Robbie - could that be added to the distributed
dictionaries? Zn binding is
0
>>> Z 403 ZN B O 825 OC 2.322 X,Y,Z 0.20
>>> 10.61
>>> ~
>>>
>>>
>>> On Tue, 8 Sep 2020 at 10:47, Garib Murshudov
>>> wrote:
>>>
>>>> Hi Robbie and Eleanor
>>>>
;>
>>>> On Tue, 8 Sep 2020 at 10:47, Garib Murshudov >>> <mailto:ga...@mrc-lmb.cam.ac.uk>> wrote:
>>>> Hi Robbie and Eleanor
>>>>
>>>> There are links for Zn-His and Zn-Cys. They meant to be used
>>>> automatically,
Robbie
>>>
>>> -Original Message-
>>> From: Eleanor Dodson
>>> Sent: Tuesday, September 8, 2020 11:38
>>> To: Robbie Joosten ; Garib N Murshudov
>>>
>>> Cc: CCP4BB@JISCMAIL.AC.UK; Robert Nicholls >> lmb.cam.ac.uk>
>
.0003.000
>>>
>>> This also removes H of Cys to make covalent bond between Zn and Cys.
>>>
>>> Similar links are available for Zn and His ND1 and Zn - HIS NE2
>>> Link names are:
>>>
>>> ZN-HISND
>>> ZN-HISNE
>>&
ssage-
>> > From: CCP4 bulletin board On Behalf Of Garib
>> > Murshudov
>> > Sent: Tuesday, September 8, 2020 12:44
>> > To: CCP4BB@JISCMAIL.AC.UK
>> > Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
>> >
>> >
;
> Vaheh
>
>
>
> *From:* CCP4 bulletin board * On Behalf Of *Jan
> Dohnalek
> *Sent:* Tuesday, September 8, 2020 8:01 AM
> *To:* CCP4BB@JISCMAIL.AC.UK
> *Subject:* Re: [ccp4bb] metal coordination at low resolution - restraints
>
>
>
> Hi Garib,
>
&
Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
Hi Garib,
On 8 Sep 2020, at 11:39, Jan Dohnalek
mailto:dohnalek...@gmail.com>> wrote:
These are structural.
Are they tetrahedral or octahedral? From the list of neighbours they do not
look like tetrahedral. Some of t
d angles defined in
>> the link it should work fine.
>>
>> Regards
>> Garib
>>
>>
>>
>> On 8 Sep 2020, at 10:40, Robbie Joosten
>> wrote:
>>
>> Hi Elanor,
>>
>> The distances are in the dictionaries but the angles involve th
CP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
>
> I guess I have lived with Zn since I first learnt what a crystal was - ZN is
> part
> of insulin secretion and whether it is or is not present is fundamental to the
> biochemistry..
can use to generate case-specific
> restraints.
>
> Cheers,
> Robbie
>
> > -Original Message-
> > From: CCP4 bulletin board On Behalf Of Garib
> > Murshudov
> > Sent: Tuesday, September 8, 2020 12:44
> > To: CCP4BB@JISCMAIL.AC.UK
> >
: CCP4 bulletin board On Behalf Of Garib
> Murshudov
> Sent: Tuesday, September 8, 2020 12:44
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
>
> Hi Jan,
>
>
>
>
> On 8 Sep 2020, at 11:39, Jan Dohnalek
fine.
>>
>> Regards
>> Garib
>>
>>
>>
>>> On 8 Sep 2020, at 10:40, Robbie Joosten >> <mailto:robbie_joos...@hotmail.com>> wrote:
>>>
>>> Hi Elanor,
>>>
>>> The distances are in the dictionaries bu
rk fine.
>>
>> Regards
>> Garib
>>
>>
>>
>> On 8 Sep 2020, at 10:40, Robbie Joosten
>> wrote:
>>
>> Hi Elanor,
>>
>> The distances are in the dictionaries but the angles involve three
>> different residues so these c
rogram that generates these restraints to CCP4 though.
>>
>> Cheers,
>> Robbie
>>
>>> -Original Message-
>>> From: Eleanor Dodson >> <mailto:eleanor.dod...@york.ac.uk>>
>>> Sent: Tuesday, September 8, 2020 11:38
>>> To: Rob
> Sent: Tuesday, September 8, 2020 11:38
> To: Robbie Joosten ; Garib N Murshudov
>
> Cc: CCP4BB@JISCMAIL.AC.UK; Robert Nicholls lmb.cam.ac.uk>
> Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
>
> Robbie - could that be added to the distributed
-Original Message-
>> > From: CCP4 bulletin board > <mailto:CCP4BB@JISCMAIL.AC.UK> > On Behalf Of anna
>> > anna
>> > Sent: Tuesday, September 8, 2020 11:28
>> > To: CCP4BB@JISCMAIL.AC.UK <mailto:CCP4BB@JISCMAIL.AC.UK>
>>
To: Robbie Joosten ; Garib N Murshudov
> >
> > Cc: CCP4BB@JISCMAIL.AC.UK; Robert Nicholls > lmb.cam.ac.uk>
> > Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
> >
> > Robbie - could that be added to the distributed dictionaries? Zn binding
> Sent: Tuesday, September 8, 2020 11:38
> To: Robbie Joosten ; Garib N Murshudov
>
> Cc: CCP4BB@JISCMAIL.AC.UK; Robert Nicholls lmb.cam.ac.uk>
> Subject: Re: [ccp4bb] metal coordination at low resolution - restraints
>
> Robbie - could that be added to the distributed dictio
al Message-
> > From: CCP4 bulletin board On Behalf Of anna
> > anna
> > Sent: Tuesday, September 8, 2020 11:28
> > To: CCP4BB@JISCMAIL.AC.UK
> > Subject: [ccp4bb] metal coordination at low resolution - restraints
> >
> > Dear all,
> >
> >
Refmac.
HTH,
Robbie
> -Original Message-
> From: CCP4 bulletin board On Behalf Of anna
> anna
> Sent: Tuesday, September 8, 2020 11:28
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] metal coordination at low resolution - restraints
>
> Dear all,
>
> quick
Dear all,
quickly: is there a way to restrain metal coordination geometry (even
angles) in refmac?
I am refining a low resolution structure (3.3A) with 2 zinc binding sites.
I am pretty sure about metal position (strong anomalous signal) and what
are the residues involved in coordination since I
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