In the end, we're solving all these structures because we believe (or
at least hope) that they'll be useful for understanding
biology. That means that biologists should be able to understand
what we deposit.
When I've tried to teach undergraduates what to make of structural
models, I find I
]
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of Winn, MD (Martyn)
Sent: 29 March 2008 20:56
To: Robbie Joosten; CCP4BB@JISCMAIL.AC.UK
Subject: RE: [ccp4bb] Rant: B vs TLS, anisou, and PDB headers
I believe the simplest and most honest thing
On Monday 31 March 2008 08:58, [EMAIL PROTECTED] wrote:
In the end, we're solving all these structures because we believe (or
at least hope) that they'll be useful for understanding
biology. That means that biologists should be able to understand
what we deposit.
Agreed, but...
When
Joosten; CCP4BB@JISCMAIL.AC.UK
Subject: RE: [ccp4bb] Rant: B vs TLS, anisou, and PDB headers
I believe the simplest and most honest thing to deposit are
the parameters of your model,
viz the TLS parameters and the residual B factors.
Derived quantities should be calculated as and when
[EMAIL PROTECTED] wrote:
In the end, we're solving all these structures because we believe (or at
least hope) that they'll be useful for understanding biology. That
means that biologists should be able to understand what we deposit.
The problem is that we seem to want a format which is
Just spent an hour trawling docs, BBs (recent threads) and logs to
figure out what the hell my B column is telling me (phenix vs refmac vs
pdb).
Oh dear, it's a disaster area, quite Heissenbergian... the most
important number (uncertainty) is itself unknowable:
* Phenix writes total ADP,
.
Cheers,
Robbie Joosten
From: Winn, MD (Martyn) [EMAIL PROTECTED]
Sent: Saturday, March 29, 2008 20:57
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] [phenixbb] Rant: B vs TLS, anisou, and PDB headers
2) All you need to reproduce the R-factors are the ATOM records and
structure factor formula
On 3/29/2008 1:25 PM, Robbie Joosten wrote:
ANISOU records imply that individual anisotropic B-factors were refined
This is not always true.
Pavel.
what you are starting with.
m
-Original Message-
From: CCP4 bulletin board on behalf of Robbie Joosten
Sent: Sat 3/29/2008 8:25 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Rant: B vs TLS, anisou, and PDB headers
ANISOU records imply that individual anisotropic B-factors were refined
