Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data [0.03%]
基于电子衍射数据的六角冰结构的Hirshfeld原子精修和动力学精修研究
Michał Leszek Chodkiewicz,Barbara Olech,Kunal Kumar Jha et al.
Michał Leszek Chodkiewicz et al.
Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural parameters derived from X-ray data. However, the effects of atomic asphericity are less explore...
Goulielmina Anyfanti,Elena Husanu,Iryna Andrusenko et al.
Goulielmina Anyfanti et al.
The antipsychotic drug olanzapine is well known for its complex polymorphism. Although widely investigated, the crystal structure of one of its anhydrous polymorphs, form III, is still unknown. Its appearance, always in concomitance with fo...
A Dunge,C Phan,O Uwangue et al.
A Dunge et al.
Structure-based drug design is highly dependent on the availability of structures of the protein of interest in complex with lead compounds. Ideally, this information can be used to guide the chemical optimization of a compound into a pharm...
Refinement of cryo-EM 3D maps with a self-supervised denoising model: crefDenoiser [0.03%]
一种基于自监督去噪模型的冷冻电镜三维密度图优化方法：crefDenoiser
Ishaant Agarwal,Joanna Kaczmar-Michalska,Simon F Nørrelykke et al.
Ishaant Agarwal et al.
Cryogenic electron microscopy (cryo-EM) is a pivotal technique for imaging macromolecular structures. However, despite extensive processing of large image sets collected in cryo-EM experiments to amplify the signal-to-noise ratio, the recon...
Texture tomography, a versatile framework to study crystalline texture in 3D [0.03%]
一种研究三维晶体织构的多功能框架——纹理层析学
M P K Frewein,J Mason,B Maier et al.
M P K Frewein et al.
Crystallographic texture is a key organization feature of many technical and biological materials. In these materials, especially hierarchically structured ones, the preferential alignment of the nano constituents heavily influences the mac...
Capturing the blue-light activated state of the Phot-LOV1 domain from Chlamydomonas reinhardtii using time-resolved serial synchrotron crystallography [0.03%]
利用瞬态串行同步辐射晶体学捕获来自齐藻 Chaetosphaeridium reinhardtii 的 Phot-LOV1 域的蓝光激活状态
Guillaume Gotthard,Sandra Mous,Tobias Weinert et al.
Guillaume Gotthard et al.
Light-oxygen-voltage (LOV) domains are small photosensory flavoprotein modules that allow the conversion of external stimuli (sunlight) into intracellular signals responsible for various cell behaviors (e.g. phototropism and chloroplast rel...
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry [0.03%]
原位连续晶体学促进低对称性条件下96孔板结构分析
Nicolas Foos,Jean Baptise Florial,Mathias Eymery et al.
Nicolas Foos et al.
The advent of serial crystallography has rejuvenated and popularized room-temperature X-ray crystal structure determination. Structures determined at physiological temperature reveal protein flexibility and dynamics. In addition, challengin...
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data [0.03%]
基于蛋白质原子坐标的小角X射线散射的最大期望共识数据的预测方法 benchmarking
Jill Trewhella,Patrice Vachette,Andreas Haahr Larsen
Jill Trewhella
Stimulated by informal conversations at the XVII International Small Angle Scattering (SAS) conference (Traverse City, 2017), an international team of experts undertook a round-robin exercise to produce a large dataset from proteins under s...
Fixed-target pump-probe SFX: eliminating the scourge of light contamination [0.03%]
固定目标的泵浦-探测SFX：消除光污染这一祸害
Guillaume Gotthard,Andrea Flores-Ibarra,Melissa Carrillo et al.
Guillaume Gotthard et al.
X-ray free-electron laser (XFEL) light sources have enabled the rapid growth of time-resolved structural experiments, which provide crucial information on the function of macromolecules and their mechanisms. Here, the aim was to commission ...
Structure of Aquifex aeolicus lumazine synthase by cryo-electron microscopy to 1.42 Å resolution [0.03%]
基于冷冻电子显微镜的Aquifex aeolicus黄素合成酶结构测定至1.42Å分辨率
Christos G Savva,Mohamed A Sobhy,Alfredo De Biasio et al.
Christos G Savva et al.
Single-particle cryo-electron microscopy (cryo-EM) has become an essential structural determination technique with recent hardware developments making it possible to reach atomic resolution, at which individual atoms, including hydrogen ato...