No. Better way is restraining internal degrees of freedom. Something
like elastic network model:
Tirion MM (1996) Phys Rev Letters 77 pp 1905-1908
But care should be taken with weights and which distances should be
restrained.
Fiixing position is not good way of using prior information (In
For SHELX there are two ways to fix selected atoms: either put AFIX 1
in front of the fixed atoms and AFIX 0 after them, or use the BLOC
instruction. e.g.
BLOC 1 N_1 > C_53 N_57 > C61 N_62 CA_62 C_62 O_62 N_63 > LAST
BLOC -1 N_1 > C_53 N_57 > C61 N_62 CA_62 C_62 O_62 N_63 > LAST
would fix resid
Is that also how you would restrain refinement at low resolution when
using a high-resolution model? (e.g. a 1.8A model into 4A data)
phx.
Garib Murshudov wrote:
In newer version of refmac you can use harmonic restraints.
Take the new stable version of refmac from
www.ysbl.york.ac.uk/YSBLP
In newer version of refmac you can use harmonic restraints.
Take the new stable version of refmac from
www.ysbl.york.ac.uk/YSBLPrograms/index.jsp
and use harmonic restraints as described in:
http://www.ysbl.york.ac.uk/~garib/refmac/data/refmac_news.html
Keyword is:
external harmonic residues f
How one can fix position of few residues when refining in SHELX or Refmac5.
Thanks. Sam.
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