15 7:04 PM
*To:* CCP4BB@JISCMAIL.AC.UK
*Subject:* Re: [ccp4bb] distorted phosphate molecule geometry after
refinement
I tried refining with a phosphorylated His (NEP, attached figures 1
and 2 ). After refinement the geometry looks fine, there are no short
contacts and the B-factors on the atta
15 7:04 PM
*To:* CCP4BB@JISCMAIL.AC.UK
*Subject:* Re: [ccp4bb] distorted phosphate molecule geometry after
refinement
I tried refining with a phosphorylated His (NEP, attached figures 1
and 2 ). After refinement the geometry looks fine, there are no short
contacts and the B-factors on the atta
could plausibly lower the occupancy to make it work (b-factor would decrease.)
JPK
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of ansuman
biswas
Sent: Monday, June 22, 2015 7:04 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] distorted phosphate molecule geometry after
al binding site with those histidines, perhaps--any
>> chance of that? That might also explain the weird geometry issues.
>>
>> JPK
>>
>> -Original Message-
>> From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
>> Dale Tronrud
>
l Message-
>> From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
>> Dale Tronrud
>> Sent: Monday, June 22, 2015 11:17 AM
>> To: CCP4BB@JISCMAIL.AC.UK
>> Subject: Re: [ccp4bb] distorted phosphate molecule geometry after
>> refinement
>
lain the weird geometry issues.
JPK
-Original Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Dale
Tronrud
Sent: Monday, June 22, 2015 11:17 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] distorted phosphate molecule geometry after refinement
I
: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] distorted phosphate molecule geometry after refinement
It is possible that your PO4 has its atoms labeled with the wrong chirality.
Yes, I know that PO4 is not chiral when you ignore hydrogen atoms and
single/double bonds but adding labels creates
It is possible that your PO4 has its atoms labeled with the wrong
chirality. Yes, I know that PO4 is not chiral when you ignore hydrogen
atoms and single/double bonds but adding labels creates an unnatural
chriality. Try your refinement again after switching the labels on two
oxygen atoms.
Da
