• Title/Summary/Keyword: X-ray crystal structure

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Use of Molecular Replacement to Determine the Phases of Crystal Structure of Taq DNA Polymerase

  • Kim, Young-Soo;Suh, Se-Won
    • BMB Reports
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    • 제29권1호
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    • pp.38-44
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    • 1996
  • Taq DNA polymerase from Thermus aquaticus has been shown to be very useful in the polymerase chain reaction method, which is being used for amplifying DNA. Not only does Taq DNA polymerase have high commercial value commercial value for the polymerase chain reaction application, but it is also important in studying DNA replication, because it is apparently an homologue to E. coli DNA polymerase I, which has long been used for DNA replication study (Lawyer et ai., 1993). The crystal structure determination of Taq DNA polymerase was initiated. An X-ray diffraction pattern breaks down a crystal structure into discrete sine waves in a Fourier series. The original shape of a crystal object in terms of electron density may be represented as the sum of those sine waves with varying amplitudes and phases in three dimensions. The molecular replacement method was initially employed to provide phase information for the structure of Taq DNA polymerase. The rotation search using the program MERLOT resulted in a solution peak with 5.4 r.m.s. PC-refinement of the X-PLOR program verified the result and also optimized the orientation angles. Next, the translation search using the X-PLOR program resulted in a unique solution peak with 7.35 r.m.s. In addition, the translation search indicated $P3_121$ to be the true space group out of two possible ones. The phase information from the molecular replacement was useful in the MIR phasing experiment.

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X 선(線) 회절법(回折法)에 의한 Tension Wood의 결정구조(結晶構造) 해석 (Crystal Structure of Tension Wood by X-ray Diffraction Method)

  • 이원용;김남훈
    • Journal of the Korean Wood Science and Technology
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    • 제21권4호
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    • pp.73-78
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    • 1993
  • Crystal structure of tension, opposite and lateral wood of Platanus orientalis L. were analysed in some aspects of crystallinity index, crystallite size, d-spacing of (200) and (004), and integrated intensity ratios with X-ray diffraction method. Crystallinity index and crystallite width in tension wood appeared somewhat larger than opposite or lateral wood. However, d-spacing and integrated intensity ratios were nearly identical irrespective of tension, opposite, and lateral wood.

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Crystal Structure Theory and Applications of 14-Ethoxy-4,6,-dimethyl-8.12- dioxa-4.6-diazatetracyclo [8.8.0.02,7.013,18]octadeca-13,15,17-triene-3,5-dione

  • Ganapathy, Jagadeesan;Sivakumar, G.;Manickam, Bakthadoss;Sanmargam, Aravindhan
    • 통합자연과학논문집
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    • 제8권1호
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    • pp.19-29
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    • 2015
  • In view of the growing medicinal importance of chromene and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-diazatetracyclo [8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-3,5,11-trione-2-ethoxyphenyl (2E)-but-2-enoate ($C_{18}H_{20}N_2O_5$). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=14.608(3) ${\AA}$, b=12.845(3) and c= 17.781(4) [alpha & gamma=$90^{\circ}$ beta=$91.233(5)^{\circ}$]. Both pyran and pyran ring of the chromene moiety adopts sofa conformation in the molecule A & B. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

효소반응에 의한 견피브로인의 전이 (Transition of Silk Fibroin by Enzymatic Reaction)

  • 김동건;최진협;소서효
    • 한국잠사곤충학회지
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    • 제39권1호
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    • pp.73-78
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    • 1997
  • 분자량 약 7000의 Fcp는 효소분해역반응을 이용하는 것에 의해 분자량 약 17000과 약 24000까지 고분자량화된 PIFcp가 얻어졌다. 또, 효소분해의 역반응에 의해 고분자량화되는 것은 일부의 Fcp이며 Silk II형결정으로부터 Silk I형결정으로 전이하는 것은 대부분의 Fcp에서 나타났다. 이 PIFcp는 X선회절과 시차열분석(DTA)의 결과로부터 어느정도 안정한 Silk I형의 결정구조를 가지는 것이 확인되었다.

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BENTAZONE, $C_{10}H_{12}N_2O_3S$의 결정 및 분자구조 (The Crystal and Molecular Structure of BENTAZONE, $C_{10}H_{12}N_2O_3S$)

  • 박권일;조성일
    • 한국결정학회지
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    • 제8권2호
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    • pp.144-148
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    • 1997
  • 단결정 X-ray 회절법을 이용하여 Bentazone, C10H12N2O3S의 결정 및 부자구조를 규명하였다. 공간군은 P21/c이며 a=9.7818(9)Å, b=9.6095(9)Å, c=13.5737(9)Å, β=97.269(1)', Z=4, V=1136.1(6) Å. 직접법으로 개략적인 분자모델을 설정하고, 1396(Fo2>4σFo2)개의 독립 회절반점에 완전행력 최소자승법으로 정밀화하여 최종신뢰도값, R=0.045인 최종적인 분자모형을 구하였다. 분자내의 Thiocarbazin ring과 Isopropyl작용기는 staggered conformation을 이루고 있으며, 수소결합에 의하여 결합된 분자들은 c-축 방향으로 교차 하면서 packing 되어 있다.

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Sonochemical Synthesis, Thermal Studies and X-ray Structure of Precursor [Zr(acac)3(H2O)2]Cl for Deposition of Thin Film of ZrO2 by Ultrasonic Aerosol Assisted Chemical Vapour Deposition

  • Hussain, Muzammil;Mazhar, Muhammad;Rauf, Muhammad Khawar;Ebihara, Masahiro;Hussain, Tajammal
    • Bulletin of the Korean Chemical Society
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    • 제30권1호
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    • pp.92-96
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    • 2009
  • A new precursor [$Zr(acac)_{3}(H_{2}O)_{2}$] was synthesized by Sonochemical technique and used to deposit thin $ZrO_{2}$ film on quartz and ceramic substrate via ultrasonic aerosol assisted chemical vapour deposition (UAACVD) at 300 ${^{\circ}C}$ in oxygen environment followed by annealing of the sample for 2-3 minutes at 500 ${^{\circ}C}$ in nitrogen ambient. The molecular structure of the precursor determined by single crystal X-ray analysis revealed that the molecules are linked through intermolecular hydrogen bonds forming pseudo six and eight membered rings. DSC and TGA/FTIR techniques were used to determine thermal behavior and decomposition temperature of the precursor and nature of evolved gas products. The optical measurement of annealed $ZrO_{2}$ film with tetragonal phase shows optical energy band gap of 5.01 eV. The particle size, morphology, surface structure and composition of deposited films were investigated by XRD, SEM and EDX.

Microstructure and Third Order Optical Nonlinearities of Ion-Implanted and Thermally Annealed $Cu-SiO_2$ Thin Films

  • 채이;이민영;김현경;문대원
    • Bulletin of the Korean Chemical Society
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    • 제18권8호
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    • pp.886-889
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    • 1997
  • The crystal structure and optical properties of copper nanoparticles, prepared in fused silica by ion-implantation and subsequent heat-treatment, were characterized by X-ray, TEM, linear absorption, and degenerate four-wave mixing (DFWM) technique. The X-ray data show fcc lattice structure of the nanocrystals and their size was measured as 8-20 nanometer by high resolution TEM. Using DFWM, the third-order nonlinear optical coefficient of the Cu-SiO2 thin films was measured as 0.4-1.1×10-8 esu in the surface plasmon resonance absorption region (540-570 nm).

스컬(Skull)법에 의한 Y-Ba-Cu-O계 단결정 성장 (Y-Ba-Cu-O Single Crystals Growth by Skull Method)

  • 정대식;오근호
    • 한국세라믹학회지
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    • 제27권1호
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    • pp.43-47
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    • 1990
  • An attempt was made to grow Y-Ba-Cu-O single crystals by skull method(cold crucible process). Grown YBa2Cu3O7-x(YBC) single crystals were obtained from the upper part of the YBC solid mixture. There were plate-like YBC single crystals aligned with solidified flux along the crystal growth direction. Single crystal size was (5$\times$2$\times$0.2㎣) and was grown to a-b plane of YBC crystal structure which can flow super currents. Optical microscope and X-ray diffraction were employed characterize these microstructure and YBC single crystals.

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