Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target? [0.03%]
重新研究DNA糖基化酶与光亲和底物共晶结构：时间分辨晶体学靶点？
Tomoki Imura,Yuhei Hosokawa,Kai Chun Yang et al.
Tomoki Imura et al.
Co-crystal structures of a base-excision DNA-repair enzyme (human 8-oxoguanine DNA glycosylase; hOgg1) in complex with a photocaged 8-oxoguanine DNA lesion were determined before and after uncaging via illumination at 2.81 and 2.48 Å resol...
Femtosecond X-rays illuminate disordered states during the early stages of crystallization [0.03%]
飞秒X射线揭示结晶初期无序态结构
Akinobu Niozu
Akinobu Niozu
Crystallization is a fundamental non-equilibrium process in materials science, yet its early transient states remain difficult to probe experimentally. Möller et al. [(2025). IUCrJ 12, 462-471] use femtosecond X-ray scattering and X-ray cr...
Johannes Elferich,Marek Kaminek,Lingli Kong et al.
Johannes Elferich et al.
Cryo-electron microscopy can be used to image cells and tissue at high resolution. To ensure electron transparency, the sample thickness must not exceed 500 nm. Focused-ion-beam (FIB) milling has become the standard method for preparing thi...
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2 [0.03%]
使用多个计算机预测结构作为分子替代模型的应用——用于抗病毒迷你蛋白LCB2的例子
Svetlana A Korban,Oleg Mikhailovskii,Vladislav V Gurzhiy et al.
Svetlana A Korban et al.
In this report, we describe a set of structures of the engineered protein LCB2 that has been solved starting from different computer-predicted molecular replacement (MR) models. We found that AlphaFold3, AlphaFold2, MultiFOLD, Rosetta, Rose...
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints [0.03%]
基于结构的约束利用X射线结构基准化量子化学方法
Birger Dittrich,Rok Breznikar,Gianluca Santarossa et al.
Birger Dittrich et al.
There is a need for fast, efficient and accurate solid-state structure optimization for imprecise crystal structures (`augmentation') for subsequent property prediction in the pharmaceutical industry. Crystal structures from single-crystal ...
Everything you always wanted to know about the Debye-Waller factor but were afraid to ask [0.03%]
你想知道却又不敢问的德拜-维克因子的一切
Richard Dronskowski
Richard Dronskowski
Combining improved diffraction methods, modeling approaches and advanced computations allows for a detailed understanding of atomic thermal motions in crystals. Thus, the Topical Review by Hoser & Madsen covers the Debye-Waller factor, the ...
Anna Hoser,Anders Ø Madsen
Anna Hoser
The Debye-Waller factor, introduced a century ago, remains a fundamental component in the refinement of crystal structures against X-ray, neutron and electron diffraction data. This review marks its centenary by exploring its applications i...
Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid [0.03%]
超冷原子液体中无序晶体形成过程的飞秒X射线交叉相关分析
Johannes Möller,Michele Caresana,Alexander Schottelius et al.
Johannes Möller et al.
We demonstrate an advanced scattering method for accessing the 3D reciprocal space of crystalline structures forming in a rapidly supercooled noble-gas liquid using a combination of femtosecond X-ray diffraction and X-ray cross-correlation ...
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite [0.03%]
来自Khatarka陨石的二十面体AlCuFe准晶体icosahedrite的高分辨率同步辐射X射线研究
H Takakura,K Mizunuma,T Yamada et al.
H Takakura et al.
Icosahedrite, natural icosahedral Al63Cu24Fe13, was discovered in a meteorite about 15 years ago. We have carried out a high-resolution X-ray diffraction study on a sample of this meteoritic mineral at the ESRF. The diffraction pattern turn...
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system [0.03%]
关于多极模型精修的灵活性。四乙酸铜二水合物体系的DFT基准研究
Andrej Hlinčík,Tadeáš Fülöp,Peter Herich et al.
Andrej Hlinčík et al.
In this study, the flexibility of the multipole Hansen-Coppens (HC) model refinement is investigated on calculated structure factors from a DFT reference for the tetrakis(μ-acetato)diaquadicopper model system (CCDC reference 1811668). The ...