A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging [0.03%]
一种预测模型辅助的X射线自由电子激光单颗粒成像重构算法
Zhichao Jiao,Yao He,Xingke Fu et al.
Zhichao Jiao et al.
Ultra-intense, ultra-fast X-ray free-electron lasers (XFELs) enable the imaging of single protein molecules under ambient temperature and pressure. A crucial aspect of structure reconstruction involves determining the relative orientations ...
A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction [0.03%]
单波长异常衍射中便于从头自动确定大分子结构的修改相位检索算法
Xingke Fu,Zhi Geng,Zhichao Jiao et al.
Xingke Fu et al.
The success of experimental phasing in macromolecular crystallography relies primarily on the accurate locations of heavy atoms bound to the target crystal. To improve the process of substructure determination, a modified phase-retrieval al...
Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes [0.03%]
结晶海绵中客体吸附的统计优化：评估结构结果
Robert C Carroll,Simon J Coles
Robert C Carroll
Investigation of the analyte soaking conditions on the crystalline sponge {[(ZnI2)3(tpt)2·x(solvent)]n} method using a statistical design of experiments model has provided fundamental insights into the influence of experimental variables. ...
The evolution of raw data archiving and the growth of its importance in crystallography [0.03%]
原始数据存档的发展及其在晶体学中的重要性增长
John R Helliwell,James R Hester,Loes M J Kroon-Batenburg et al.
John R Helliwell et al.
The hardware for data archiving has expanded capacities for digital storage enormously in the past decade or more. The IUCr evaluated the costs and benefits of this within an official working group which advised that raw data archiving woul...
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution [0.03%]
介观分辨率再生纤维素纤维的扫描WAXS显微镜分析
Sara Johansson,Francesco Scattarella,Sebastian Kalbfleisch et al.
Sara Johansson et al.
In this work, regenerated cellulose textile fibers, Ioncell-F, dry-wet spun with different draw ratios, have been investigated by scanning wide-angle X-ray scattering (WAXS) using a mesoscopic X-ray beam. The fibers were found to be homogen...
Masako Kato
Masako Kato
Platinum(II) complexes of square-planar geometry are interesting from a crystal engineering viewpoint because they exhibit strong luminescence based on the self-assembly of molecular units. The luminescence color changes in response to gent...
From X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system [0.03%]
以碳酸酐酶同工酶为模型体系的从X射线晶体结构到固有热力学的蛋白质-配体结合研究
Vaida Paketurytė-Latvė,Alexey Smirnov,Elena Manakova et al.
Vaida Paketurytė-Latvė et al.
Carbonic anhydrase (CA) was among the first proteins whose X-ray crystal structure was solved to atomic resolution. CA proteins have essentially the same fold and similar active centers that differ in only several amino acids. Primary sulfo...
Patrick Adams,Tamar L Greaves,Andrew V Martin
Patrick Adams
Crystallography is a quintessential method for determining the atomic structure of crystals. The most common implementation of crystallography uses single crystals that must be of sufficient size, typically tens of micrometres or larger, de...
Szymon Sobczak,Andrzej Katrusiak
Szymon Sobczak
To date, accurate modelling of the solvation process is challenging, often over-simplifying the solvent-solute interactions. The interplay between the molecular arrangement associated with the solvation process and crystal nucleation has be...
Olga Anosova,Vitaliy Kurlin,Marjorie Senechal
Olga Anosova
This paper was motivated by the articles `Same or different - that is the question' in CrystEngComm (July 2020) and `Change to the definition of a crystal' in the IUCr Newsletter (June 2021). Experimental approaches to crystal comparisons r...