[ccp4bb] Structure idealisation Refmac 5.5.0072

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Crystallization incubators to recommend?
From: Catrine_Berthold_Siöberg catrine {- dot -} sioberg {- at -} DBB {- dot -} SU {- dot -} SE
Date: 2009-03-25

Next message:
Subject: Re: Structure idealisation Refmac 5.5.0072
From: Ian Tickle I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2009-03-25

Subject: Structure idealisation Refmac 5.5.0072
From: Kristof Van Hecke kristof {- dot -} vanhecke {- at -} CHEM {- dot -} KULEUVEN {- dot -} BE
Date: 2009-03-25

Dear,

I want to optimize a DNA-helix with the function "Structure
idealisation" in Refmac_5.5.00782 (CCP4_6.1.1).
My question, is this performing just a geometry optimization (against
a library), or is there also an energy-optimization of some kind
involved,..?

And according to the number of cycles (default 10) used, different
structural results are obtained, hence is there a means of estimating
the ideal number of cycles to use..?

Many thanks

Kristof Van Hecke

--------------------------------------
Kristof Van Hecke, PhD
Biomoleculaire Architectuur
Celestijnenlaan 200 F
B-3001 Heverlee (Leuven)
Tel: +32(0)16327477
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CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Crystallization incubators to recommend?
From: Catrine_Berthold_Siöberg catrine {- dot -} sioberg {- at -} DBB {- dot -} SU {- dot -} SE
Date: 2009-03-25

Next message:
Subject: Re: Structure idealisation Refmac 5.5.0072
From: Ian Tickle I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2009-03-25