• Bulletin of the Korean Chemical Society
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• v.28 no.3
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• pp.391-396
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• 2007

The three-dimensional structure of an inorganic crystal, CaMoO4 (space group I 41/a, a = 5.198(69) A and c = 11.458(41) A), was determined by electron crystallography utilizing a high voltage electron microscope. An initial structure of CaMoO4 was determined with 3-D electron diffraction patterns. This structure was refined by crystallographic image processing of high resolution TEM images. X-ray crystallography of the same material was performed to evaluate the accuracy of the TEM structure determination. The cell parameters of CaMoO4 determined by electron crystallography coincide with the X-ray crystallography result to within 0.033-0.040 A, while the atomic coordinates were determined to within 0.072 A.

• Korean Journal of Crystallography
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• v.12 no.4
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• pp.212-215
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• 2001

The hydrothermal reaction between manganese nitrate (Mn(NO₃)₂·H₂O ) and midzole-4,5-dicarboxylic acid(IDCH₂) in the presence of sodium acetate (NaOAC·3H₂O) gave a two-dimensional manganese-imidazoledicarboxylate coordination polymer with an empirical formula of [Mn(IDC)(H₂O)](1) Compound 1 was characterized by spectroscopy (IR) and X-ray diffraction. Crystal-lographic date for 1: orthorhombic space group, Pbca, a=7.257(5) Å b=13.687(5)Å, c=14.332(6)Å Z=8, R(wR₂)=0.0498(0.0999).

• Korean Journal of Crystallography
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• v.12 no.4
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• pp.222-226
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• 2001

The title complex, $Ni(L)_4(NCS)_2$(1) (L=2-ethylimidazole) has been synthesized and charac-terized by X-ray single crystallography. The complex 1 crystallizes in the tertragonal system P4nc space group with a=10.587(2), $c=12.927(3){\AA}$, Z=2m, $R_1$=0.581 and $wR_$=0.1675 for 672 independent reflection. The central Ni(II) atom of the complex has a regular octa-hedral coordination geometry, with the 2-ethylimidazole ligands bonding through nitrogen atom and the isothiocyanate ligands bonding through nitrogen atom in a trans arrangement.

• YAKHAK HOEJI
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• v.40 no.6
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• pp.632-639
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• 1996

Most stable conformers of some antiinflammatory fenamates were obtained by conformational free energy change calculations. Conformational energies for the molecules as unhydrate d state were estimated first, and those as hydrated state were calculated then to simulate the molecules in aqueous solution using a hydration shell model. The initial geometries of the molecules were obtained either from X-ray crystallographic data or from homologous molecular fragments. The bond lengths and angles were not varied, but all the torsion angles were varied step by step during the conformational free energy surface searching. The results show that there are several feasible conformations for a compound. And the molecules are somewhat stabilized by hydration (-${\delta}G_{hyd}{\cong}$13 to 16kcal/mole), but the conformations were not changed significantly by the hydration itself. There seems to be a strong tendency of intramolecular hydrogen bonding between imino hydrogen and carboxyl oxygen of the compounds. As a result, the carboxyl group cannot be rotated freely, and the rotation of the second aromatic ring is the main reason for the conformational variations of the compounds. The ECEPP force fields via the program CONBIO were used throughout this study.

• Journal of Microbiology and Biotechnology
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• v.18 no.1
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• pp.59-62
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• 2008

The peptide methionine sulfoxide reductases (Msrs) are enzymes that catalyze the reduction of methionine sulfoxide back to methionine. Because of two enantiomers of methionine sulfoxide (S and R forms), this reduction reaction is carried out by two structurally unrelated classes of enzymes, MsrA (E.C. 1.8.4.11) and MsrB (E.C. 1.8.4.12). Whereas MsrA has been well characterized structurally and functionally, little information on MsrB is available. The recombinant MsrB from Bacillus subtilis has been purified and crystallized by the hanging-drop vapor-diffusion method, and the functional and structural features of MsrB have been elucidated. The crystals belong to the trigonal space group P3, with unit-cell parameters a=b=136.096, $c=61.918{\AA}$, and diffracted to $2.5{\AA}$ resolution using a synchrotron-radiation source at Pohang Light Source. The asymmetric unit contains six subunits of MsrB with a crystal volume per protein mass $(V_M)\;of\;3.37{\AA}^3\;Da^{-1}$ and a solvent content of 63.5%.

• Korean Journal of Crystallography
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• v.11 no.2
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• pp.75-79
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• 2000

The complex [Cu(L)(H2O)2] (PDC)(1)(L=2,5,9,12-tetramethyl-1,4,8,11- tetraazacyclotetradecane;PDC=1,4-pyridinedicarboxylate) has been synthesized and characterized by X-ray crys-tallography. The compound 1 crystallizes in the triclinic space group P1, with a=7.553(1)Å, b=9.619(2)Å, c=10.692(2)Å, α=74.22(1)°, β=73.32(1)°, γ=78.70(1)°, V=710.1(2)Å3, Z=1,R1(wR2) for 2634 observed reflections of [I>2σ(I)] was 0.0854(0.2242). The compound 1 is interconnected to give a three-dimensional network through weak hydrogen-bonding interactions.

• Molecules and Cells
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• v.20 no.3
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• pp.361-363
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• 2005

Plasmid Achromobacter secretion (PAS) factor is a putative secretion factor that induces the secretion of periplasmic proteins. PAS factor from Vibrio vulnificus was crystallized at 294 K by the hanging drop vapor-diffusion method. It was isolated as a monomer during the purification procedures. The native crystal belongs to the F222 space group with unit cell parameters a = 56.1, b = 74.4, $c=80.0{\AA}$, ${\alpha}={\beta}={\gamma}=90^{\circ}$. The crystal was soaked in cryoprotectant containing 1 M NaBr for 1 h for MAD phasing. The diffraction limit of the Br-MAD data set was $1.9{\AA}$ using synchrotron X-ray irradiation at beam line BL-18B at the Photon Factory, Japan.

• Journal of the Korean Chemical Society
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• v.9 no.4
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• pp.174-178
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• 1965

p-Phenylenediamine dihydrobromide and p-phenylenediamine dihydrochloride are found to be isomorphous. p-Phenylenediamine dihydrobromide is triclinic with lattice parameters, $a=4.52{\pm}0.02{\AA}\;b=6.13{\pm}0.02{\AA},c=8.88{\pm}0.03{\AA},\;{\alpha}=111{\pm}1^{\circ},\;{\beta}=97{\pm}1^{\circ},\;{\gamma}=101{\pm}1^{\circ}.$ It belongs to space group $P\bar{1}$, and there is one molecule in the unit cell. The crystal structure is determined according to the method of Fourier synthesis from the electron density projections in three principal crystallographic axes. The crystal structure, thus determined is refined by the method of two-dimensional difference Fourier synthesis.

• Korean Journal of Crystallography
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• v.13 no.2
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• pp.96-100
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• 2002

The title compound, (H/sub 3/NCH/sub 2/CH/sub 2/NH/sub 3/)HPO/sub 4/ (Ⅰ), has been synthesized by hydrothermal technique for the first time and its novel structure analyzed by X-ray single crystallography. The compound (Ⅰ) crystallizes in the monoclinic system, P2/sub 1//c space group with a＝10.209(1), b＝7.891(1), c＝ 8.039(1) (equation omitted), β＝ 92.138(9)°, V＝: 647.2(2) (equation omitted), Z＝4, R/sub 1/＝0.0295 and ωR/sub 2/＝0.0811 for 1141 independent reflections. The compound (Ⅰ) is interconnected to give a three-dimensional network through hydrogen-bonding interactions.

• Korean Journal of Crystallography
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• v.8 no.2
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• pp.111-118
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• 1997

The structrue of hydroxy-bisbenzoyloxy-allyloxycalix[4]arene (C45H36O6) has been determined by X-ray crystallography. The crystals are monoclinic, space group P21, unit cell constants a=11.045(3), b=33.545(2) c=10.319(4)Å, β=113.86(2)˚, Z=4, V=3496.0(1.8) Å3, DC=1.28 gcm-3. The intensity data were collected on an Enraf-Noninus CAD-4 Diffractometer with a graphite monochromated Mo-Kα radiation. The structure was solved by direct method and refined by full-matrix least-squares calculations to a final R value of 0.076 for 2945 observed reflections. Two independent enantiomeric molecules are crystallized in a 1:1 racemate mixture. They have the flattened cone conformation with the flattening hydroxy1 pheny1 rings. There is an intramolecular hydrogen bond in both molecules.