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Dear bb,
I'm currently refining a structure to 1.15 A resolution with SHELXL. The
structure contains an FMN group. I generated the parameterizaton for it
with the PRODRG server; it includes the correct DFIX, DANG and FLAT
restraints.
However, upon refinement, the FMN seems to 'blow up', also leading to an
active site deformation due to the anti-bumping restraints. The FMN
doesn't show up in the connectivity table of the .lst file.
I'm obviously doing something wrong but untill now have been unable to
solve the problem. Could someone advise me on how to handle this? Is the
inclusion of additional CHIV, CONN, BIND ... instructions required?
Many thanks in advance,
--
Jonathan Elegheert
Ghent University
e-mail: [log in to unmask]
DFIX_FMN 1.610 O2P P
DFIX_FMN 1.610 P O3P
DFIX_FMN 1.480 P O1P
DFIX_FMN 1.610 P O5*
DFIX_FMN 1.430 O5* C5*
DFIX_FMN 1.530 C5* C4*
DFIX_FMN 1.430 C4* O4*
DFIX_FMN 1.530 C4* C3*
DFIX_FMN 1.000 O4* HAC
DFIX_FMN 1.430 C3* O3*
DFIX_FMN 1.530 C3* C2*
DFIX_FMN 1.000 O3* HAB
DFIX_FMN 1.430 C2* O2*
DFIX_FMN 1.530 C2* C1*
DFIX_FMN 1.000 O2* HAA
DFIX_FMN 1.480 C1* N10
DFIX_FMN 1.400 N10 C9A
DFIX_FMN 1.400 N10 C10
DFIX_FMN 1.390 C9A C9
DFIX_FMN 1.390 C9A C5A
DFIX_FMN 1.390 C9 C8
DFIX_FMN 1.530 C8 C8M
DFIX_FMN 1.390 C8 C7
DFIX_FMN 1.530 C7 C7M
DFIX_FMN 1.390 C7 C6
DFIX_FMN 1.390 C6 C5A
DFIX_FMN 1.400 C5A N5
DFIX_FMN 1.000 N5 HAF
DFIX_FMN 1.400 N5 C4A
DFIX_FMN 1.390 C4A C10
DFIX_FMN 1.390 C4A C4
DFIX_FMN 1.400 C10 N1
DFIX_FMN 1.000 N1 HAD
DFIX_FMN 1.400 N1 C2
DFIX_FMN 1.230 C2 O2
DFIX_FMN 1.400 C2 N3
DFIX_FMN 1.000 N3 HAE
DFIX_FMN 1.400 N3 C4
DFIX_FMN 1.230 C4 O4
DANG_FMN 2.520 O2P O3P
DANG_FMN 2.526 O2P O1P
DANG_FMN 2.520 O2P O5*
DANG_FMN 2.526 O3P O1P
DANG_FMN 2.520 O3P O5*
DANG_FMN 2.526 O1P O5*
DANG_FMN 2.634 P C5*
DANG_FMN 2.440 O5* C4*
DANG_FMN 2.418 C5* O4*
DANG_FMN 2.522 C5* C3*
DANG_FMN 2.418 O4* C3*
DANG_FMN 2.000 C4* HAC
DANG_FMN 2.418 C4* O3*
DANG_FMN 2.522 C4* C2*
DANG_FMN 2.418 O3* C2*
DANG_FMN 2.000 C3* HAB
DANG_FMN 2.418 C3* O2*
DANG_FMN 2.522 C3* C1*
DANG_FMN 2.418 O2* C1*
DANG_FMN 2.000 C2* HAA
DANG_FMN 2.481 C2* N10
DANG_FMN 2.494 C1* C9A
DANG_FMN 2.494 C1* C10
DANG_FMN 2.425 C9A C10
DANG_FMN 2.416 N10 C9
DANG_FMN 2.416 N10 C5A
DANG_FMN 2.408 C9 C5A
DANG_FMN 2.408 C9A C8
DANG_FMN 2.530 C9 C8M
DANG_FMN 2.408 C9 C7
DANG_FMN 2.530 C8M C7
DANG_FMN 2.530 C8 C7M
DANG_FMN 2.408 C8 C6
DANG_FMN 2.530 C7M C6
DANG_FMN 2.408 C7 C5A
DANG_FMN 2.408 C9A C6
DANG_FMN 2.416 C9A N5
DANG_FMN 2.416 C6 N5
DANG_FMN 2.088 C5A HAF
DANG_FMN 2.425 C5A C4A
DANG_FMN 2.088 HAF C4A
DANG_FMN 2.416 N5 C10
DANG_FMN 2.416 N5 C4
DANG_FMN 2.408 C10 C4
DANG_FMN 2.416 N10 C4A
DANG_FMN 2.425 N10 N1
DANG_FMN 2.416 C4A N1
DANG_FMN 2.088 C10 HAD
DANG_FMN 2.425 C10 C2
DANG_FMN 2.088 HAD C2
DANG_FMN 2.279 N1 O2
DANG_FMN 2.425 N1 N3
DANG_FMN 2.279 O2 N3
DANG_FMN 2.088 C2 HAE
DANG_FMN 2.425 C2 C4
DANG_FMN 2.088 HAE C4
DANG_FMN 2.416 C4A N3
DANG_FMN 2.270 C4A O4
DANG_FMN 2.279 N3 O4
FLAT_FMN N10 C10 C9A C1*
FLAT_FMN C9A N10 C5A C9
FLAT_FMN C8 C9 C7 C8M
FLAT_FMN C7 C8 C6 C7M
FLAT_FMN C5A C9A N5 C6
FLAT_FMN N5 C4A HAF C5A
FLAT_FMN C4A N5 C4 C10
FLAT_FMN C10 N10 N1 C4A
FLAT_FMN N1 C2 HAD C10
FLAT_FMN C2 N1 N3 O2
FLAT_FMN N3 C4 HAE C2
FLAT_FMN C4 C4A N3 O4
FLAT_FMN C9A C9 C8 C7
FLAT_FMN C9 C8 C7 C6
FLAT_FMN C8 C7 C6 C5A
FLAT_FMN C7 C6 C5A C9A
FLAT_FMN C6 C5A C9A C9
FLAT_FMN C5A C9A C9 C8
FLAT_FMN C4A C10 N1 C2
FLAT_FMN C10 N1 C2 N3
FLAT_FMN N1 C2 N3 C4
FLAT_FMN C2 N3 C4 C4A
FLAT_FMN N3 C4 C4A C10
FLAT_FMN C4 C4A C10 N1
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