All Stories

  1. CheckMyMetal (CMM): validating metal-binding sites in X-ray and cryo-EM data
  2. PinMyMetal: A hybrid learning system to accurately model metal binding sites in macromolecules
  3. The current role and evolution of X-ray crystallography in drug discovery and development
  4. Structural biology and public health response to biomedical threats
  5. Structure, Mutagenesis, and QM:MM Modeling of 3-Ketosteroid Δ1-Dehydrogenase from Sterolibacterium denitrificans─The Role of a New Putative Membrane-Associated Domain and Proton-Relay System in Catalysis
  6. Structural and biochemical characterisation of Co2+-binding sites on serum albumins and their interplay with fatty acids
  7. CMM – An enhanced platform for interactive validation of metal binding sites
  8. Organism-specific differences in the binding of ketoprofen to serum albumin
  9. New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine
  10. Group depositions to the Protein Data Bank need adequate presentation and different archiving protocol
  11. Optimal structure determination from sub‐optimal diffraction data
  12. virusMED: an atlas of hotspots of viral proteins
  13. Detecting anomalies in X-ray diffraction images using convolutional neural networks
  14. Dr. Alexander Wlodawer—celebrating five decades of service to the structural biology community
  15. Recognizing and validating ligands with CheckMyBlob
  16. Transport of Ketoprofen in Mammalian Blood Plasma
  17. Synchrotron radiation as a tool for macromolecular X-Ray Crystallography: A XXI century perspective
  18. Molecular determinants of vascular transport of dexamethasone in COVID-19 therapy
  19. Structure of the Complex of an Iminopyridinedione Protein Tyrosine Phosphatase 4A3 Phosphatase Inhibitor with Human Serum Albumin
  20. Molecular determinants of vascular transport of dexamethasone in COVID-19 therapy
  21. A study on the structure, mechanism and biochemistry of kanamycin B dioxygenase (KanJ) ‐ an enzyme with a broad range of substrates
  22. Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma
  23. Ligand‐centered assessment of SARS‐CoV‐2 drug target models in the Protein Data Bank
  24. On the evolution of the quality of macromolecular models in the PDB
  25. Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations
  26. Structural and biochemical analysis of Bacillus anthracis prephenate dehydrogenase reveals an unusual mode of inhibition by tyrosine via the ACT domain
  27. The Integrated Resource for Reproducibility in Macromolecular Crystallography: Experiences of the first four years
  28. Molstack: A platform for interactive presentations of electron density and cryo‐EM maps and their interpretations
  29. Energetics of interactions in the solid state of 2-hydroxy-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements
  30. Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography
  31. Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography
  32. Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography
  33. Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography
  34. A Gcn5-Related N-Acetyltransferase (GNAT) Capable of Acetylating Polymyxin B and Colistin Antibiotics in Vitro
  35. Refining the macromolecular model – achieving the best agreement with the data from X-ray diffraction experiment
  36. Differences in substrate specificity of V. cholerae FabH enzymes suggest new approaches for the development of novel antibiotics and biofuels
  37. Characterizing metal-binding sites in proteins with X-ray crystallography
  38. Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies
  39. Optimization of overexpression of a chaperone protein of steroid C25 dehydrogenase for biochemical and biophysical characterization
  40. Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography
  41. CheckMyMetal: a macromolecular metal-binding validation tool
  42. Sharing Big Data
  43. Insight into the 3D structure and substrate specificity of previously uncharacterized GNAT superfamily acetyltransferases from pathogenic bacteria
  44. Antigenic Determinants of Der p 1: Specificity and Cross-Reactivity Associated with IgE Antibody Recognition
  45. The young person’s guide to the PDB
  46. A public database of macromolecular diffraction experiments
  47. Correcting the record of structural publications requires joint effort of the community and journal editors
  48. Recombinant production of enzymatically active male contraceptive drug target hTSSK2 - Localization of the TSKS domain phosphorylated by TSSK2
  49. Faculty of 1000 evaluation for The Current Revolution in Cryo-EM.
  50. Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop
  51. Crystal structure of equine serum albumin in complex with cetirizine reveals a novel drug binding site
  52. The impact of structural genomics: the first quindecennial
  53. Safeguarding Structural Data Repositories against Bad Apples
  54. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations
  55. Protein purification and crystallization artifacts: The tale usually not told
  56. Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins
  57. Dissecting the Structural Elements for the Activation of β-Ketoacyl-(Acyl Carrier Protein) Reductase from Vibrio cholerae
  58. Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin
  59. X-ray crystallography over the past decade for novel drug discovery – where are we heading next?
  60. 100 Years later: Celebrating the contributions of x-ray crystallography to allergy and clinical immunology
  61. Sperm Lysozyme-Like Protein 1 (SLLP1), an intra-acrosomal oolemmal-binding sperm protein, reveals filamentous organization in protein crystal form
  62. Structural Analysis of Der p 1–Antibody Complexes and Comparison with Complexes of Proteins or Peptides with Monoclonal Antibodies
  63. Magnesium-binding architectures in RNA crystal structures: validation, binding preferences, classification and motif detection
  64. Data to knowledge: how to get meaning from your result
  65. Structural characterization of the putative ABC-type 2 transporter from Thermotoga maritima MSB8
  66. Faculty of 1000 evaluation for Rescuing US biomedical research from its systemic flaws.
  67. Double trouble—Buffer selection and His‐tag presence may be responsible for nonreproducibility of biomedical experiments
  68. The major cockroach allergen Bla g 4 binds tyramine and octopamine
  69. The crystal structure of pyrimidine/thiamin biosynthesis precursor-like domain-containing protein CAE31940 from proteobacterium Bordetella bronchiseptica RB50, and evolutionary insight into the NMT1/THI5 family
  70. Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining
  71. Edc3 Function in Yeast and Mammals Is Modulated by Interaction with NAD-Related Compounds
  72. Factors correlating with significant differences between X-ray structures of myoglobin
  73. Data Management in the Modern Structural Biology and Biomedical Research Environment
  74. The future of crystallography in drug discovery
  75. Validation of metal-binding sites in macromolecular structures with the CheckMyMetal web server
  76. Serum albumins—Unusual allergens
  77. Structural and bioinformatic analysis of the kiwifruit allergen Act d 11, a member of the family of ripening-related proteins
  78. The Quality and Validation of Structures from Structural Genomics
  79. Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination
  80. Structural, Functional, and Inhibition Studies of a Gcn5-relatedN-Acetyltransferase (GNAT) Superfamily Protein PA4794
  81. Biophysical analysis of the putative acetyltransferase SACOL2570 from methicillin-resistant Staphylococcus aureus
  82. Structure of isochorismate synthase DhbC fromBacillus anthracis
  83. Abstract 2747: EWS-FLI1 reduces RNA Helicase A activity.
  84. Faculty of 1000 evaluation for Genomic responses in mouse models poorly mimic human inflammatory diseases.
  85. Structural and functional insight into the universal stress protein family
  86. Ultratight crystal packing of a 10 kDa protein
  87. Faculty of 1000 evaluation for Energy landscape of knotted protein folding.
  88. Broad-substrate screen as a tool to identify substrates for bacterial Gcn5-related N -acetyltransferases with unknown substrate specificity
  89. Structure ofEscherichia coliRutC, a member of the YjgF family and putative aminoacrylate peracid reductase of therutoperon
  90. Assessing the accuracy of template-based structure prediction metaservers by comparison with structural genomics structures
  91. Identification of Unknown Protein Function Using Metabolite Cocktail Screening
  92. Structural and immunologic characterization of bovine, horse, and rabbit serum albumins
  93. Structure of anabolic ornithine carbamoyltransferase fromCampylobacter jejuniat 2.7 Å resolution
  94. Substrate Specificity of Mammalian N-Terminal α-Amino Methyltransferase NRMT
  95. Alternaria alternata allergen Alt a 1: A unique β-barrel protein dimer found exclusively in fungi
  96. A multi-faceted analysis of RutD reveals a novel family of α/β hydrolases
  97. Structure of a short-chain dehydrogenase/reductase fromBacillus anthracis
  98. Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres
  99. DENZOandSCALEPACK
  100. Asymmetric synthesis and evaluation of a hydroxyphenylamide voltage-gated sodium channel blocker in human prostate cancer xenografts
  101. Crystal structures of putative phosphoglycerate kinases from B. anthracis and C. jejuni
  102. Structural characterization of Helicobacter pylori dethiobiotin synthetase reveals differences between family members
  103. Crystal structure of a putative isochorismatase hydrolase from Oleispira antarctica
  104. Single Enantiomer of YK-4-279 Demonstrates Specificity in Targeting the Oncogene EWS-FLI1
  105. Molecular Determinants for Antibody Binding on Group 1 House Dust Mite Allergens
  106. Mechanism of N10 -formyltetrahydrofolate synthetase derived from complexes with intermediates and inhibitors
  107. The Enzyme Function Initiative
  108. Structural and Immunologic Characterization of Ara h 1, a Major Peanut Allergen
  109. Structural Analysis of a Putative Aminoglycoside N-Acetyltransferase from Bacillus anthracis
  110. Crystal structure of a putative transcriptional regulator SCO0520 from Streptomyces coelicolor A3(2) reveals an unusual dimer among TetR family proteins
  111. X-ray crystallography: assessment and validation of protein–small molecule complexes for drug discovery
  112. The Structural Biology Knowledgebase: a portal to protein structures, sequences, functions, and methods
  113. The HP1a Disordered C Terminus and Chromo Shadow Domain Cooperate to Select Target Peptide Partners
  114. Unmet challenges of structural genomics
  115. Is too `creative' language acceptable in crystallography?
  116. NRMT is an α-N-methyltransferase that methylates RCC1 and retinoblastoma protein
  117. An experimental charge density of HEPES
  118. To automate or not to automate: this is the question
  119. New surface contacts formed upon reductive lysine methylation: Improving the probability of protein crystallization
  120. Diffraction data analysis in the presence of radiation damage
  121. Crystal structure and molecular modeling study of N-carbamoylsarcosine amidase Ta0454 from Thermoplasma acidophilum
  122. “Hot” Macromolecular Crystals
  123. 2,4-Dichlorobenzaldehyde
  124. The crystal structure of the AF2331 protein fromArchaeoglobus fulgidusDSM 4304 forms an unusual interdigitated dimer with a new type of α + β fold
  125. Benefits of Structural Genomics for Drug Discovery Research
  126. Structural and Functional Characterizations of SsgB, a Conserved Activator of Developmental Cell Division in Morphologically Complex Actinomycetes
  127. Crystal Structures of Mite Allergens Der f 1 and Der p 1 Reveal Differences in Surface-Exposed Residues that May Influence Antibody Binding
  128. X-Ray Diffraction Experiment
  129. The structure of pyogenecin immunity protein, a novel bacteriocin-like immunity protein from Streptococcus pyogenes
  130. The protein structure initiative structural genomics knowledgebase
  131. Phosphorylation Regulates SIRT1 Function
  132. Targeting a Uniquely Nonspecific Prenyl Synthase with Bisphosphonates to Combat Cryptosporidiosis
  133. Function-Biased Choice of Additives for Optimization of Protein Crystallization: The Case of the Putative Thioesterase PA5185 fromPseudomonas aeruginosaPAO1
  134. Data mining of metal ion environments present in protein structures
  135. Asymmetric Synthesis of 2,3-Dihydro-2-arylquinazolin-4-ones: Methodology and Application to a Potent Fluorescent Tubulin Inhibitor with Anticancer Activity
  136. Determination of Protein Structures—A Series of Fortunate Events
  137. Synthesis and Solid-State Study of Supramolecular Host−Guest Assemblies: Bis[6-O,6-O′-(1,2:3,4-diisopropylidene-α-d-galactopyranosyl)thiophosphoryl] Dichalcogenides
  138. A Novel Family of Sequence-specific Endoribonucleases Associated with the Clustered Regularly Interspaced Short Palindromic Repeats
  139. Crystal Structure of the MACPF Domain of Human Complement Protein C8α in Complex with the C8γ Subunit
  140. Biochemical and Structural Characterization of Apolipoprotein A-I Binding Protein, a Novel Phosphoprotein with a Potential Role in Sperm Capacitation
  141. Structural Insight into the Mechanism of Substrate Specificity and Catalytic Activity of an HD-Domain Phosphohydrolase: The 5′-Deoxyribonucleotidase YfbR from Escherichia coli
  142. Analysis of solvent content and oligomeric states in protein crystals-does symmetry matter?
  143. 2,3-Difluorobenzoic acid
  144. Protein crystallography for non-crystallographers, or how to get the best (but not more) from published macromolecular structures
  145. In situ proteolysis for protein crystallization and structure determination
  146. Absolute configuration from a redetermination of (+)-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione at 118 (2) K
  147. Crystal structure of a transcriptional regulator TM1030 from Thermotoga maritima solved by an unusual MAD experiment
  148. Crystal structures of TM0549 and NE1324-two orthologs ofE. coliAHAS isozyme III small regulatory subunit
  149. Structural genomics: keeping up with expanding knowledge of the protein universe
  150. Dexamethasone at 119 K
  151. trans-1-Hydroxycyclopentan-2-aminium chloride
  152. Crystal Structure of RNase T, an Exoribonuclease Involved in tRNA Maturation and End Turnover
  153. 2-Amino-4-(4-chloro-3-methylphenyl)-5-propyl-1,3-thiazolium iodide
  154. 3-Iodo-L-tyrosine hemihydrate
  155. An extremely SAD case: structure of a putative redox-enzyme maturation protein fromArchaeoglobus fulgidusat 3.4 Å resolution
  156. 2-(Biphenyl-4-yl)-2,3-dihydroquinazolin-4(1H)-one
  157. 3-(1-Pyridinio)propanesulfonate and 3-(benzyldimethylammonio)propanesulfonate monohydrate
  158. N,N,N′,N′-Tetrakis(carboxymethyl)-2,2′-(ethylenedioxy)dianilinium dichloride dihydrate
  159. Stacks of DMANH+– scaffolding for ribbon shaped Cl−bridged oxonium ions
  160. The many faces of radiation-induced changes
  161. 3-(1-Methylpiperidinio)-1-propanesulfonate
  162. 3-(Ethyldimethylammonio)propanesulfonate
  163. DENZO and SCALEPACK
  164. Kinetic, Spectroscopic, and Structural Investigations of the Soybean Lipoxygenase-1 First-Coordination Sphere Mutant, Asn694Gly†,‡
  165. HKL-3000: the integration of data reduction and structure solution – from diffraction images to an initial model in minutes
  166. Map2mod--a server for evaluation of crystallographic models and their agreement with electron density maps
  167. The tetramer structure of the Nervy homology two domain, NHR2, is critical for AML1/ETO's activity
  168. Disodium 4-nitrophenylphosphate hexahydrate
  169. Crystal Structure of Pseudomonas aeruginosa SPM-1 Provides Insights into Variable Zinc Affinity of Metallo-β-lactamases
  170. Continua of Interactions between Pairs of Atoms in Molecular Crystals
  171. Crystal structure of 2,6-dichlorobenzaldehyde, C7H4Cl2O
  172. Crystal structure of 6-(4-difluoromethoxy-3-methoxyphenyl)-3(2H)- pyridazinone, C12H10F2N2O3
  173. Double chromodomains cooperate to recognize the methylated histone H3 tail
  174. 3-(Morpholinium-1-yl)propanesulfonate
  175. Structure of human thymidylate synthase under low-salt conditions
  176. L-Methioninium chloride andL-selenomethioninium chloride at 103 K
  177. Expression, Purification and the 1.8Å Resolution Crystal Structure of Human Neuron Specific Enolase
  178. Harvesting the high-hanging fruit: the structure of theYdeNgene product fromBacillus subtilisat 1.8 Å resolution
  179. The structural genomics experimental pipeline: Insights from global target lists
  180. Measurement errors and their consequences in protein crystallography
  181. Multiparametric scaling of diffraction intensities
  182. Structure of Bacillus subtilis YXKO—A member of the UPF0031 family and a putative kinase
  183. Crystal Structure of Human Complement Protein C8γ at 1.2 Å Resolution Reveals a Lipocalin Fold and a Distinct Ligand Binding Site†,‡
  184. Using surface-bound rubidium ions for protein phasing
  185. Structural and Functional Characterization of Second-Coordination Sphere Mutants of Soybean Lipoxygenase-1†
  186. Human Thymidylate Synthase Is in the Closed Conformation When Complexed with dUMP and Raltitrexed, an Antifolate Drug†,‡
  187. Structure of Human Thymidylate Synthase Suggests Advantages of Chemotherapy with Noncompetitive Inhibitors
  188. Cation Binding and Thermostability of FTHFS Monovalent Cation Binding Sites and Thermostability ofN10-Formyltetrahydrofolate Synthetase fromMoorella thermoacetica†,‡
  189. Catalytic Cysteine of Thymidylate Synthase Is Activated upon Substrate Binding†,‡
  190. Strategies for macromolecular synchrotron crystallography
  191. The Crystal Structure ofN10-Formyltetrahydrofolate Synthetase fromMoorella thermoacetica†,‡
  192. Uncovering a Calcium-Regulated Membrane-Binding Mechanism for Soybean Lipoxygenase-1†
  193. Structure of a microbial homologue of mammalian platelet-activating factor acetylhydrolases: Streptomyces exfoliatus lipase at 1.9 å resolution
  194. Mechanism of Enolase:  The Crystal Structure of Asymmetric Dimer Enolase−2-Phospho-d-glycerate/Enolase−Phosphoenolpyruvate at 2.0 Å Resolution†,‡
  195. Crystal structure of RhoA–GDP and its functional implications
  196. [20] Processing of X-ray diffraction data collected in oscillation mode
  197. Crystal Structure of Soybean Lipoxygenase L-1 at 1.4 Å Resolution†,‡
  198. Crystallization and preliminary X-ray analysis of the cytoplasmic domain of human erythrocyte band 3
  199. Crystallization and preliminary X-ray investigation of lipoxygenase-3 from soybeans
  200. Crystallization at low salt concentration and alkaline pH and preliminary crystallographic data for a monoclinic form of yeast enolase
  201. Crystallographic determination of the active site iron and its ligands in soybean lipoxygenase L-1
  202. The structure determination of Sindbis virus core protein using isomorphous replacement and molecular replacement averaging between two crystal forms
  203. Structure of Sindbis virus core protein reveals a chymotrypsin-like serine proteinase and the organization of the virion
  204. Removal of salt from a salt-induced protein crystal without cross-linking. Preliminary examination of "desalted" crystals of phosphoglucomutase by x-ray crystallography at low temperature
  205. Crystallization and preliminary structure analysis of an insect virus with T=4 quasi-symmetry: Nudaurelia capensis ω virus
  206. Antiferromagnetic states in CopMg1−pO (abstract)
  207. Phason velocities inTaS2by x-ray diffuse scattering
  208. STUDIES OF FCC HEISENBERG ANTIFERROMAGNETS BY MONTE CARLO SIMULATION ON LARGE SPIN ARRAYS
  209. Crystallization of Fe-Si-B metallic glasses studied by X-ray synchrotron radiation
  210. High temperature behaviour of spin waves in Fe3-xMnxSi
  211. Neutron scattering studies of Cd1−xMnxTe (invited)
  212. Spin waves in FeAlSi system
  213. A phenomenological description of the paramagnet-antiferromagnet transition in Cd1-Mn Te
  214. Neutron Scattering Studies of the "Antiferromagnetic Phase" of Cd1-XMnXTe
  215. Spin waves in Fe3−xMnxSi ordered alloys
  216. Secondary extinction in rotating single-crystal slabs
  217. A simple method of orientating single crystals on time-of-flight neutron spectrometers
  218. Explanation of neutron diffraction phenomena observed in vibrating piezoelectric crystals
  219. Spinning single crystal tof method for structure analysis