In this paper, we present a highly efficient structure determination pipeline software suite(X^2 DF) that is based on the "Parameter space screening" method, by combining the popular crystallographic structu...In this paper, we present a highly efficient structure determination pipeline software suite(X^2 DF) that is based on the "Parameter space screening" method, by combining the popular crystallographic structure determination programs and high-performance parallel computing. The phasing method employed in X^2 DF is based on the single-wavelength anomalous diffraction(SAD) theory. In the X^2 DF, the choice of crystallographic software, the input parameters to this software and the results display layout, are all parameters which users can select and screen automatically. Users may submit multiple structure determination jobs each time, and each job uses a slightly different set of input parameters or programs. Upon completion, the results of the calculation performed can be displayed, harvested, and analyzed by using the graphical user interface(GUI) of the system. We have applied the X^2 DF successfully to many cases including the cases that the structure solutions fail to be yielded by using manual approaches.展开更多
To achieve de novo protein structure determination of challenging cases, multi-wavelength anomalous diffraction(MAD) and multiple isomorphous replacement(MIR) phasing can be powerful tools to obtain low-resolution ini...To achieve de novo protein structure determination of challenging cases, multi-wavelength anomalous diffraction(MAD) and multiple isomorphous replacement(MIR) phasing can be powerful tools to obtain low-resolution initial phases from heavy-atom derivative datasets, then phase extension is needed against high-resolution data to obtain accurate structures.In this context, we propose a direct-methods procedure here that could improve the initial low-resolution MAD/MIR phase quality.And accordingly, an automated process for extending initial phases to high resolution is also described.These two procedures are both implanted in the newly released IPCAS pipeline.Three cases are used to perform the test, including one set of 4.17 ? MAD data from a membrane protein and two sets of MAD/MIR data with derivatives truncated down to 6.80 ? and 6.90 ?, respectively.All the results have shown that the initial phases generated from the direct-methods procedure are better than that from the conventional MAD/MIR methods.The automated phase extensions for the latter two cases starting from 6.80 ? to 3.00 ? and 6.90 ? to 2.80 ? are proved to be successful, leading to complete models.This may provide convenient and reliable tools for phase improvement and phase extension in difficult low-resolution tasks.展开更多
Calcium silicate slag is the residue of process of pre-desilication alkali lime sintering applied in the high-alumina fly ash to extract the alumina.The quantitative phase analysis(QPA) of the calcium silicate slag ha...Calcium silicate slag is the residue of process of pre-desilication alkali lime sintering applied in the high-alumina fly ash to extract the alumina.The quantitative phase analysis(QPA) of the calcium silicate slag has been performed by the Rietveld method based on the powder X-ray diffraction(XRD) with the aid of noncommercial software GSAS-EXPGUI.A known weight of crystalline internal standard(10% CaF_2) was added to the calcium silicate slag to calculate the fraction of amorphous phase and other crystalline phases on an absolute basis.Besides,the calcium silicate slag was characterized by X-ray fluorescence(XRF) and thermo gravimetric(TG) differential scanning calorimetry(DSC) to test the QPA results and investigate its other characters.Finally,the results show that the amorphous fraction is 17.5%(hereinafter,the percentages refer to the mass fraction),and the major crystalline phases detected in the calcium silicate slag consist of 23.5% Beta-Ca_2 SiO_4,10.0% bredigite,10.3% Ca_3Al_2O_6(C_3A) and 21.6% CaCO_3.展开更多
Inversion of droplet size distribution in two-phase flow from light scattering has been considered involved because it is in general reduced to the solution of Fredholm integral equation of the first kind that was alw...Inversion of droplet size distribution in two-phase flow from light scattering has been considered involved because it is in general reduced to the solution of Fredholm integral equation of the first kind that was always ill-posed. By using the Rosin-Rammler distributiona priori as the particulate size distribution model in the liquid-gas two-phase flow, a method via the solution of a two-parameter nonlinear programming problem to determine the droplet size distribution has been developed. A measurement system based on the technique is designed and applied in the shock test of blades of steam turbine. 100-hours continuous monitoring of the droplets in the liquid-gas two-phase flow of 8.0 Pa and 120 °C was performed and the details of the experiments are given out. It is shown that the technique is simple and efficient for in-situ real time measuring droplets in the liquid-gas two-phase flow.展开更多
文摘In this paper, we present a highly efficient structure determination pipeline software suite(X^2 DF) that is based on the "Parameter space screening" method, by combining the popular crystallographic structure determination programs and high-performance parallel computing. The phasing method employed in X^2 DF is based on the single-wavelength anomalous diffraction(SAD) theory. In the X^2 DF, the choice of crystallographic software, the input parameters to this software and the results display layout, are all parameters which users can select and screen automatically. Users may submit multiple structure determination jobs each time, and each job uses a slightly different set of input parameters or programs. Upon completion, the results of the calculation performed can be displayed, harvested, and analyzed by using the graphical user interface(GUI) of the system. We have applied the X^2 DF successfully to many cases including the cases that the structure solutions fail to be yielded by using manual approaches.
基金Project supported by the National Basic Research Program of China(Grant No.2011CB911100)of the Ministry of Science and Technology of China
文摘To achieve de novo protein structure determination of challenging cases, multi-wavelength anomalous diffraction(MAD) and multiple isomorphous replacement(MIR) phasing can be powerful tools to obtain low-resolution initial phases from heavy-atom derivative datasets, then phase extension is needed against high-resolution data to obtain accurate structures.In this context, we propose a direct-methods procedure here that could improve the initial low-resolution MAD/MIR phase quality.And accordingly, an automated process for extending initial phases to high resolution is also described.These two procedures are both implanted in the newly released IPCAS pipeline.Three cases are used to perform the test, including one set of 4.17 ? MAD data from a membrane protein and two sets of MAD/MIR data with derivatives truncated down to 6.80 ? and 6.90 ?, respectively.All the results have shown that the initial phases generated from the direct-methods procedure are better than that from the conventional MAD/MIR methods.The automated phase extensions for the latter two cases starting from 6.80 ? to 3.00 ? and 6.90 ? to 2.80 ? are proved to be successful, leading to complete models.This may provide convenient and reliable tools for phase improvement and phase extension in difficult low-resolution tasks.
基金the National Natural Science Foundation of China(Nos.51302012 and 51274042)the China Postdoctoral Science Foundation Funded Project(No.2016T90034)the Inner Mongolia Science and Technology Major Projects 2013
文摘Calcium silicate slag is the residue of process of pre-desilication alkali lime sintering applied in the high-alumina fly ash to extract the alumina.The quantitative phase analysis(QPA) of the calcium silicate slag has been performed by the Rietveld method based on the powder X-ray diffraction(XRD) with the aid of noncommercial software GSAS-EXPGUI.A known weight of crystalline internal standard(10% CaF_2) was added to the calcium silicate slag to calculate the fraction of amorphous phase and other crystalline phases on an absolute basis.Besides,the calcium silicate slag was characterized by X-ray fluorescence(XRF) and thermo gravimetric(TG) differential scanning calorimetry(DSC) to test the QPA results and investigate its other characters.Finally,the results show that the amorphous fraction is 17.5%(hereinafter,the percentages refer to the mass fraction),and the major crystalline phases detected in the calcium silicate slag consist of 23.5% Beta-Ca_2 SiO_4,10.0% bredigite,10.3% Ca_3Al_2O_6(C_3A) and 21.6% CaCO_3.
文摘Inversion of droplet size distribution in two-phase flow from light scattering has been considered involved because it is in general reduced to the solution of Fredholm integral equation of the first kind that was always ill-posed. By using the Rosin-Rammler distributiona priori as the particulate size distribution model in the liquid-gas two-phase flow, a method via the solution of a two-parameter nonlinear programming problem to determine the droplet size distribution has been developed. A measurement system based on the technique is designed and applied in the shock test of blades of steam turbine. 100-hours continuous monitoring of the droplets in the liquid-gas two-phase flow of 8.0 Pa and 120 °C was performed and the details of the experiments are given out. It is shown that the technique is simple and efficient for in-situ real time measuring droplets in the liquid-gas two-phase flow.
