Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith [0.03%]
富缺陷方镁石的合成、结构及光谱表征——以火星风化层代表相为例
Muchammad Izzuddin Jundullah Hanafi,Lorenzo Bastonero,Mohammad Mangir Murshed et al.
Muchammad Izzuddin Jundullah Hanafi et al.
Regolith draws intensive research attention because of its importance as the basis for fabricating materials for future human space exploration. Martian regolith is predicted to consist of defect-rich crystal structures due to long-term spa...
Alexander Wlodawer,Zbigniew Dauter,Pawel Rubach et al.
Alexander Wlodawer et al.
The absence of solvent molecules in high-resolution protein crystal structure models deposited in the Protein Data Bank (PDB) contradicts the fact that, for proteins crystallized from aqueous media, water molecules are always expected to bi...
Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions [0.03%]
Roodmus：一种用于基准测试异构电子低温显微镜重建的工具包
Maarten Joosten,Joel Greer,James Parkhurst et al.
Maarten Joosten et al.
Conformational heterogeneity of biological macromolecules is a challenge in single-particle averaging (SPA). Current standard practice is to employ classification and filtering methods that may allow a discrete number of conformational stat...
Using deep-learning predictions reveals a large number of register errors in PDB depositions [0.03%]
利用深度学习预测揭示PDB注册错误数量较多
Filomeno Sánchez Rodríguez,Adam J Simpkin,Grzegorz Chojnowski et al.
Filomeno Sánchez Rodríguez et al.
The accuracy of the information in the Protein Data Bank (PDB) is of great importance for the myriad downstream applications that make use of protein structural information. Despite best efforts, the occasional introduction of errors is ine...
Quantum refinement in real and reciprocal space using the Phenix and ORCA software [0.03%]
基于Phenix和ORCA软件的实空间与倒易空间量子细化法
Kristoffer J M Lundgren,Octav Caldararu,Esko Oksanen et al.
Kristoffer J M Lundgren et al.
X-ray and neutron crystallography, as well as cryogenic electron microscopy (cryo-EM), are the most common methods to obtain atomic structures of biological macromolecules. A feature they all have in common is that, at typical resolutions, ...
Tuning structural modulation and magnetic properties in metal-organic coordination polymers [CH3NH3]CoxNi1-x(HCOO)3 [0.03%]
甲胺草酸钴镍配合物中结构调控与磁性研究[C HX]CoxNi1-x(HCOO)3
Madeleine Geers,Oscar Fabelo,Matthew J Cliffe et al.
Madeleine Geers et al.
Three solid solutions of [CH3NH3]CoxNi1-x(HCOO)3, with x = 0.25 (1), x = 0.50 (2) and x = 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single-crystal neutron diffraction and magnet...
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains [0.03%]
来源于鸟分枝杆菌的MltG结构揭示了组成型结构域之间的结构灵活性
Gwan Hee Lee,Subin Kim,Do Yeon Kim et al.
Gwan Hee Lee et al.
MltG, a membrane-bound lytic transglycosylase, has roles in terminating glycan polymerization in peptidoglycan and incorporating glycan chains into the cell wall, making it significant in bacterial cell-wall biosynthesis and remodeling. Thi...
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification [0.03%]
增强型AIX射线衍射分析：面向实时矿物相鉴定与定量分析
Nikolaos I Prasianakis
Nikolaos I Prasianakis
The use of convolutional neural networks can revolutionize XRD analysis by significantly reducing processing times. Demonstration against synthetic and real mineral mixture data provide a first assessment of the accuracy of such methods. ...
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography [0.03%]
时间分辨串行同步辐射结晶学揭示藻类LOV1结构
Marius Schmidt
Marius Schmidt
The photo-reaction of the LOV1 domain of the Chlamydomonas reinhardtii phototropin is investigated by room-temperature time-resolved serial crystallography. A covalent adduct forms between the C4a atom of the central flavin-mononucleotide c...
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion [0.03%]
从无定形固体分散体中获得吲哚美辛的新多晶型物及其结构测定
Helen W Leung,Royston C B Copley,Giulio I Lampronti et al.
Helen W Leung et al.
3D electron diffraction (3DED) is increasingly employed to determine molecular and crystal structures from micro-crystals. Indomethacin is a well known, marketed, small-molecule non-steroidal anti-inflammatory drug with eight known polymorp...