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PDBsum entry 2knt
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Kunitz inhibitor
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PDB id
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2knt
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References listed in PDB file
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Key reference
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Title
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1.2 a refinement of the kunitz-Type domain from the alpha3 chain of human type VI collagen.
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Authors
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K.Merigeau,
B.Arnoux,
D.Perahia,
K.Norris,
F.Norris,
A.Ducruix.
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Ref.
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Acta Crystallogr D Biol Crystallogr, 1998,
54,
306-312.
[DOI no: ]
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PubMed id
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Abstract
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The recombinant Kunitz-type domain (C5) of human collagen alpha3(VI) chain was
previously described at 1.6 A resolution at room temperature. By changing the
crystallization conditions and using synchrotron radiation, we are able to
record diffraction data to 1.2 A resolution for crystals of the same space group
at 291 K. The protein-water-ion model has been refined anisotropically against
these new data using the program SHELXL93; the results converged to an R factor
of 15.0%, with all data between 7 and 1.2 A. The final electron-density map
reveals a clear chain tracing with a few disordered residues and five residues
out of 58 that present alternate conformations. The Cys14-Cys38 bond presents
the less frequently observed left-hand conformation (chi1 = -60 degrees). The
solvent molecules and a phosphate ion are well ordered with an average B of 38
A2. The high-resolution structure reveals the N and C termini which were missing
from the 1.6 A structure.
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Figure 2.
Figure 2 Modeling of Phe17 environment of C5 (red) superimposed
with the BPTI molecule of the trypsin (black)/BPTI (blue)
complex (2PTC) showing prohibited van der Waals contacts.
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Figure 4.
Figure 4 Alternate conformations of (a) Thr2, (b) Asp3, (c)
Thr13, (d) Asp16 and (e) Ile18 deduced from the 2F[o] - F[c]
electron-density map (1  ).
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The above figures are
reprinted
by permission from the IUCr:
Acta Crystallogr D Biol Crystallogr
(1998,
54,
306-312)
copyright 1998.
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