Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
ADVANCES

Volume 73| Part a1

ISSN: 2053-2733

December 2017 issue

Abstracts of the 2017 American Crystallographic Association Meeting

New Orleans, Louisiana, 26-30 May 2017

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abstracts

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MAX200x Large-volume press at high pressure and high temperature at the synchrotron

C. Lathe and J. Lauterjung

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X-ray crystallography of LpxB, a glycosyltransferase in the lipid A synthesis pathway

T. Bohl, J. Lee, Ke Shi and H. Aihara

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Multiple twinning and pseudosymmetry of Z-DNA hexamer duplexes

Z. Luo, M. Dauter and Z. Dauter

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Teaching outside the classroom: field trips in crystallography education for chemistry students

B. J. Malbrecht, M. G. Campbell, Y.-S. Chen and S.-L. Zheng

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Ruler-based mechanisms of ribonuclease III enzymes

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The low-temperature crystalline polymorphic phase transition of the valpromide

J. Reibenspies and N. Bhuvanesh

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Composition-dependent variations in displacement, occupational and density modulation waves in plagioclase feldspar [Na_1−xCa_x(Si_3−xAl_1+xO₈)] solid solution with incommensurately modulated structure

H. Xu and S. Jin

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Crystallographic insight into enhanced catalytic activity of carbonic anhydrase II using 'activating' ligands

A. Bhatt, M. Ilies and R. McKenna

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Synergy between powder diffraction and density functional theory. Dilithium (citrate) crystals and their relatives

J. Kaduk and A. Cigler

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Polar nanoregions and single-crystal diffuse scattering in relaxor ferroelectrics

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Dynamic local symmetry breaking: the key for understanding devices from energy conversion to superconductivity?

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Crystal structure of the Lassa virus surface glycoprotein

E. O. Saphire, K. M. Hastie, M. A. Zandonatti, L. M. Branco, J. E. Robinson and R. F. Garry

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Weak bonds in an aged cellulose chromaphore precursor by crystallography and computed charge density

A. D. French, K. Mereiter and T. Rosenau

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The incommensurately modulated structures and ordering sequence of Na-rich plagioclase feldspars

S. Jin and H. Xu

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Small-molecule crystallography in the battery electrolyte development

Y. Sevryugina, O. Tutusaus and R. Mohtadi

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Structural studies of conformationally-restricted ligands binding to aspartic peptidases

M. N. G. James, M. E. Fraser, A. R. Khan, J. C. Parrish, W. W. Smith and P. A. Bartlett

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Melatonin binding by plant PR-10 proteins

M. Jaskolski and J. Sliwiak

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Characterizing disorder in space and time

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Crystal engineering of hybrid ultramicroporous materials

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BAM-2 automounter development at MacCHESS

D. J. Schuller, M. Cook, W. Miller, S. Smith and D. M. Szebenyi

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Molecular packing properties of some symmetrically substituted diaryl furoxans

W. H. Ojala, J. K. Dhami, M. J. Stodolka, S. R. Whitcomb and R. B. Johnson

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Rhenium reactivity – manipulation by ligand development

A. Brink, H. G. Visser and A. Roodt

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Rhodium(I) 2-hydroxypyridine N-oxide (hopo) complexes: synthesis, characterization and reactions

M. Elmakki, G. J. S. Venter and J. A. Venter

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From metric properties to unit-cell databases

L. C. Andrews and H. J. Bernstein

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Structural chemistry, fuzzy logic and the law

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Direct observation of protonation states in a PLP-dependent enzyme by neutron crystallography

S. Dajnowicz, M. Blakeley, D. Keen, A. Kovalevsky and T. Mueser

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Upgrade of the advanced crystallographic program at ChemMatCARS

S. G. Wang, A. Stash and Y.-S. Chen

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Intriguing aspects of non-innocent ligands in transition metal complexes

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The crystal structure of a novel carbohydrate esterase 7 family esterase from a hot desert metagenome

F. Adesioye, T. Makhalanyane, S. Vikram, T. Sewell, W.-D. Schubert and D. Cowan

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Career development

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Crystal structure of the human calpain-5 catalytic core

G. Velez, L. Gakhar, S. Khan, H. J. Koster, J. Yang, S. H. Tsang, A. G. Bassuk and V. B. Mahajan

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Mechanistic insights into neurotransmitter release and presynaptic 3 plasticity from the crystal structure of Munc13-1 C1C2BMUN

D. R. Tomchick, J. Xu, M. Camacho, Y. Xu, V. Esser, X. Liu, T. Trimbuch, Y.-Z. Pan, C. Ma, C. Rosenmund and J. Rizo

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Opportunities to communicate results from challenging non-routine macromolecular structures in open-access online journals

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SAD phasing for easy or challenging problems

T. C. Terwilliger

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Neutron crystallographic and scattering studies of function and inhibition of HIV-1 protease

A. Kovalevsky, O. Gerlits, A. Das, T. Wymore, D. A. Keen, M. P. Blakeley, J. M. Louis and I. Weber

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Induced fit in the specific recognition of transition metal ions by a gene-regulatory RNA

S. T. Bachas and A. Ferré-D'Amaré

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Crystal structure of the fluorescent protein from Dendronephthya sp. in both green and photoconverted red forms

S. Pletnev, N. Pletneva, A. Pakhomov, R. Chertkova, V. Martynov, L. Muslinkina, Z. Dauter and V. Pletnev

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Synthesis of pyridinium transition metal tetrachloride counter-ions as starting materials for coordination of organic ligands

R. Castañeda and J. Brusso

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XFEL structures of the influenza M2 proton channel at 1.4 Å: room-temperature water networks and insights into proton conduction

J. L. Thomaston, R. A. Woldeyes, T. Nakane, K. Koiwai, A. Yamashita, T. Tanaka, T. Arima, J. Kobayashi, T. Masuda, M. Suzuki, M. Sugahara, R. Tanaka, E. Nango, So Iwata, F. Yumoto, J. S. Fraser and W. F. DeGrado

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Investigation on a giant magnetoelectric effect hexaferrite via neutron scattering techniques

Y. Wu, K. Zhai, W. Tian, Y. Sun, H. Cao and F. Wang

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Complementary methods for solving crystal structures of intergrown nano-phases

H. Xu, S. Jin and S. Lee

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A taste of crystallographic research for undergraduate students via a problem-based approach

S. Coles, P. Horton, L. Mapp and S. Milsted

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Three-dimensional chemistry: how three-dimensional printing could help embed crystallography within chemistry undergraduate teaching

P. A. Wood, A. A. Sarjeant, I. J. Bruno, C. F. Macrae, H. E. Maynard-Casely and M. Towler

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Metal-organics: a rich seam of data for knowledge mining

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Validating the structure at the wwPDB

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OneDep: unified wwPDB system for deposition, biocuration and validation of macromolecular structures in the PDB archive

J. Y. Young, J. Westbrook, Z. Feng, wwPDB Biocuration Team, wwPDB Onedep Team, J. Markley, H. Nakamura, S. Velankar and S. K. Burley

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Multimodal resonant scattering for probing morphology, chemistry and kinetics of sustainable materials

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High-speed X-ray diffraction for studying irreversible materials structure dynamics

T. Sun and K. Fezzaa

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Clustered protocadherin molecular assembly and implications for neuronal self-avoidance

K. M. Goodman, R. Rubinstein, J. Brasch, C. A. Thu, F. Bahna, S. Mannepalli, H. Dan, R. V. Sampogna, T. Maniatis, B. Honig and L. Shapiro

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NMR crystallography strategies for structure determination of zeolites and layered silicates

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NE-CAT crystallography beamlines for challenging structural biology research

I. Kourinov, M. Capel, S. Banerjee, F. Murphy, D. Neau, K. Perry, K. Rajashankar, J. Schuermann, N. Sukumar and S. E. Ealick

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Enantiomeric structures of a self-assembling three-dimensional DNA crystal scaffold

C. R. Simmons, F. Zhang, T. MacCulloch, N. E. Fahmi, N. Stephanopoulos, Y. Liu and H. Yan

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CryoEM structure of dynamin-like MxB in assembly

P. Zhang, F. J. D. Alvarez, S. He, J. R. Perilla, S. Jang, A. N. Engelman and S. H. W. Scheres

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Integrating undergraduate interns into an X-ray diffraction infrastructure

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Exotic metal nuclear synthesis for jet engines and deep cosmic space challenges

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NMR crystallography in the enzyme active site of tryptophan synthase

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Insights and advantages offered by coflow to high-flux solution SAXS measurements

T. M. Ryan and N. Kirby

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Characterization of pH-dependent structural changes in adeno-associated virus by cryo-electron microscopy and three-dimensional image reconstruction

J. J. Kurian, A. Bennett, J. Hull, M. Janssen, T. Baker, R. McKenna and M. Agbandje-McKenna

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Crystal structures of Ag^I and Tl^I cyanoximates: guide for search for light-insensitive compounds, and valuable tool for characterization of new ligands

N. Gerasimchuk and J. Morton

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Coflow – a step forward for solution SAXS

N. M. Kirby and T. M. Ryan

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Research and teaching tools: a SHELX/POV-Ray interface (X-Seed) and simulation of a diffractometer (SMART1k)

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Structural flexibility in the solid state

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Accurate and precise thermal expansivities of kyanite, andalusite and sillimanite, from 10 to 1573 K measured using time-of-flight neutron powder diffraction

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Introduction to the DDDWG 2017 Workshop on Research Data Management

J. R. Helliwell and B. McMahon

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Hybrid solution methods for tackling membrane proteins

H. D. T. Mertens and D. I. Svergun

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Using the CSD Python API for interactive analytics and data mining of the Cambridge Structural Database

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Anion inhibition of PEPCK manifested as substrate inhibition: using crystallographic methods to determine thermodynamic data

M. McLeod and T. Holyoak

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Phosphatase suppressor of T-cell receptor signaling pathway

W. Zhou, Y. Yin, N. Carpino and J. French

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Applying structural informatics approaches to pharmaceutical supply-chain processes

A. G. P. Maloney, M. J. Bryant and N. Feeder

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Combining new data-collection tools and improved beam delivery on the macromolecular crystallography beamline I04 at Diamond Light Source

R. Flaig, P. Romano, J. Blakes, C. Bloomer, G. Duller, S. Gayadeen, M. Hillman, J. O'Hea, G. Preece, G. Winter and D. R. Hall

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Structural evolution and substrate specificity of Family GH31 α-glucosidases and their contribution to starch digestion

M. Chaudet, D. Rose and K. Jones

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Driving pharmaceutical development with small-molecule crystallography: not just a pretty picture

A. P. J. Brunskill

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TGFbR1 ATP binding site: a magnet for fragments

S. Sheriff, M. Ruzanov, K. O'Malley, S. Kiefer, C. Yan and D. Xie

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Unique shape determination of icosahedrally symmetric particles labeled with a strong scatterer from solution X-ray scattering experiments

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Weak bonding interactions, large structural impact

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The crystal structure of recombinant Lactococcus lactis prolidase

P. Grochulski, O. Kgosisejo, J. An Chen and T. Tanaka

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X-ray crystal structures of the influenza A M2 proton channel bound to amantadine, rimantadine and inhibiting compounds

J. L. Thomaston and W. F. DeGrado

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BECN homologs and ATG14 form a conserved metastable coiled-coil to mediate autophagy

S. C. Sinha, M. Su, Y. Mei, Y. Li and C. L. Colbert

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Crystal structure of TAPBPR/MHC-I complex reveals insights to the mechanism of peptide editing

J. Jiang, K. Natarajan, L. F. Boyd, G. I. Morozov, M. G. Mage and D. H. Margulies

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Prudent practices for personal programming

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Laser-directed self-assembly of block copolymers investigated with synchrotron GISAXS

P. W. Majewski and K. G. Yager

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Beyond size exclusion: online liquid chromatography for BioSAXS

M. Brennich, S. Hutin, K. Weinhäupl, P. Schanda and P. Pernot

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Pushing the limits of crystallography with EIGER

M. Müller and A. Förster

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Structural biology of bacterial transcription

S. Darst, J. Chen, J. Y. Kang and E. Campbell

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From special least-squares to twin laws: my toolbox of programs from 1964 to 2017

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Four-dimensional electron microscopy with a millisecond temporal resolution

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On target: progress in serial crystallography using fixed targets at XFELs and synchrotrons

D. Axford, D. Sherrell and R. L. Owen

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The crystal and magnetic structures of a high-temperature polymorph of NiNb₂O₆

J. Greedan, T. Munsie, C. Thompson, H. Dabkowska, G. Luke, R. Flacau, A. Aczel, H. Cao and T. Williams

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The structure of aldehyde dehydrogenase 16A1

L.-K. Liu and J. J. Tanner

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Alchemy in the 21st century!

C. Slebodnick, V. Soghomonian and Q. Yuan

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Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography

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Open Science and Research Data policy mandates and requirements on Principal Investigators (PIs)

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Advanced total scattering analysis of disordered and nano-crystalline materials

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Investigating the attraction between hard spheres undergoing liquid-to-solid transitions

G. Yuan, J. Luo, Y. Liu and C. C. Han

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Revealing the local atomic and magnetic structure of a new dilute ferromagnetic semiconductor by pair distribution function analysis

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Optimization and standardization of structure determination workflow in a service facility using home-built software

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Targeting the nuclear receptor LRH-1 with synthetic agonists

S. G. Mays, C. D. Okafor, R. J. Whitby, D. Goswami, J. Stec, A. R. Flynn, M. C. Dugan, N. T. Jui, P. R. Griffin and E. A. Ortlund

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HU multimerization shift controls nucleoid compaction

M. Hammel, D. Amlanjyoti, F. Reyes, J.-H. Chen, R. Parpana, H. Tang, C. A. Larabell, J. A. Tainer and S. Adhya

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The Science International Accord on Open Data in a Big Data World and the IUCr's response

M. Hackert, L. Van Meervelt, J. Helliwell and B. McMahon

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Metadata for small-angle scattering measurements

A. J. Allen, F. Zhang, J. Ilavsky and P. R. Jemian

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Research Data Management: administration, raw diffraction data, structure factors and coordinates at the UK's National Crystallographic Service (NCS)

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Am I seeing double? Absolute configuration and X-ray crystallography

B. C. Noll, H. Ott, M. Ruf and T. Stuerzer

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Topological structure determination of RNA using small-angle X-ray scattering

Y. Bhandari, L. Fan, X. Fang, G. Zaki, E. Stahlberg, W. Jiang, C. Schwieters, J. Stagno and Y.-X. Wang

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Fc plasticity studies by small-angle X-ray scattering (SAXS)

S. G. Remesh, A. Armstrong, J. Luo, A. Mahan and M. Hammel

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Elucidating the mechanism of LBP-8 shuttling of lysosomal lipids into the nucleus in C. elegans

M. Tillman, M. Wang and E. Ortlund

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Flexible ferroelectric organic crystals

M. Owczarek, K. A. Hujsak, D. P. Ferris, A. Prokofjevs, I. Majerz, P. Szklarz, H. Zhang, A. A. Sarjeant, C. L. Stern, R. Jakubas, S. Hong, V. P. Dravid and J. F. Soddart

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Evolutionary conservation of structure and function in the plant aldehyde dehydrogenase 12 family

D. A. Korasick and J. J. Tanner

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α and γ C₆₀·2S₈ under pressure: a high-pressure study of two polymorphs

C. M. Beavers, K. B. Ghiassi, E. F. O'Bannon III, A. L. Balch and M. M. Olmstead

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Neutron diffraction analysis of human manganese superoxide dismutase

J. Azadmanesh, S. R. Trickel, K. L. Weiss, L. Coates and G. E. O. Borgstahl

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Using social media for #SciComm: an interactive tutorial

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Crystallographic analysis of analogous silicon- and carbon-containing di(cyanate ester)s and tri(cyanate ester)s

K. B. Ghiassi, A. J. Guenthner, S. M. Ramirez, M. D. Ford, D. Soto, J. A. Boatz and J. M. Mabry

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Structure of human Fe–S assembly sub-complex

S. A. Cory, J. G. Van Vranken, E. J. Brignole, S. Patra, D. R. Winge, C. L. Drennan, J. Rutter and D. P. Barondeau

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Exploring the dynamic of PSII at room temperature by simultaneous femtosecond X-ray spectroscopy and dffraction

L. Lassalle, I. Young, M. Ibrahim, R. Chatterjee, S. Gul, F. Fuller, A. Brewster, L. Douthit, E. Pastor, N. Sauter, A. Zouni, J. Kern, V. Yachandra and J. Yano

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Identification of kinetic factors that expedite solid-state Fe₂SiS₄ crystal formation by in situ XRD

Z. Jiang, A. Ramanathan and D. Shoemaker

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Structural insights into bacterial lipoprotein biosynthesis

C. L. Noland, M. Kattke, S. Gloor, J. Diao, H. Pantua, S. Kapadia and J. M. Murray

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Automated evaluation of quaternary structures from protein crystal structures

J. M. Duarte, S. Bliven, A. Lafita, G. Capitani and S. K. Burley

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An assessment tool for determination of coiled-coil orientation

B.-W. Kim and H. K. Song

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A new method for computational purification of complex mixtures by chromatography-coupled SAXS

S. Meisburger, A. Taylor, C. Khan, S. Zhang, P. Fitzpatrick and N. Ando

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Grazing-incidence diffraction with single-crystal diffractometer

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Cuproiridsite – orbital parts unknown

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Crystal structure of primosome loader protein DnaB from Geobacillius stearothermophilus and its interplay with PriA protein for DNA replication and restart

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Chalcogels as electrode materials for Li-ion batteries

V. V. T. Doan-Nguyen, K. S. Subrahmanyam, M. M. Butala, J. A. Gerbec, S. M. Islam, K. N. Kanipe, C. E. Wilson, M. Balasubramanian, K. M. Wiaderek, O. J. Borkiewicz, K. W. Chapman, P. J. Chupas, M. Moskovits, B. S. Dunn, M. G. Kanatzidis and R. Seshadri

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Adventures in scarcity: collecting, processing and understanding sparse data in serial microcrystallography

J. Wierman, T.-Y. Lan, M. Cook, O. Paré-Labrosse, A. Sarracini, S. Oghbaey, J. Besaw, M. Tate, H. Philipp, A. Kuo, Z. Brown, S. Smith, O. Ernst, M. Szebenyi, V. Elser, D. Miller and S. Gruner

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Nanoscale structure in glasses from coherent electron nanodiffraction

P. M. Voyles, J. J. Maldonis and P. Zhang

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Structure of glycine dihydrate: its implications to crystallization of glycine from solution and modification of glycine in space

C. T. Hu, W. Xu and Q. Zhu

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Atomic structure of S. cerevisiae U1 snRNP offers insight into alternative splicing

X. Li, S. Liu, J. Jiang, L. Zhang, S. Espinosa, Z. H. Zhou and R. Zhao

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In situ GIWAXS analysis during spin-coating of solvent and additive effects on organic electronic thin-film microstructure evolution

E. Manley, J. Strzalka, T. Marks and L. Chen

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Crystal structures of thiamine monophosphate kinase from Acinetobacter baumannii in complex with substrates and products

A. H. Sullivan, D. M. Dranow, P. S. Horanyi, D. D. Lorimer, T. E. Edwards and J. Abendroth

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Identifying three-dimensional structures of autophosphorylation complexes in crystals of protein kinases

R. L. Dunbrack Jr and Q. Xu

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Structure–function analysis of the neutron crystallographic structure of inorganic pyrophosphatase determined from microgravity-grown crystals

N. Inoguchi, L. Coates, F. Meilleur, M. Morris, A. Singhal, J. Barcena, J. Garcia-Ruiz, M. Pusey and J. Ng

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Should we remediate small-molecule structures? If so, who should do it?

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Crystal packing and pharmaceutical properties of salts of diclofenac

C. Schwalbe, M. Ramirez, B. Conway and P. Timmins

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A pressure-induced phase transition of 4-iodobenzonitrile

N. Giordano and S. Parsons

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Metal ions in the 70S ribosome structure: implications for the structure and structure solution

A. Rozov, K. El Omari, I. Khusainov, M. Yusupov, A. Wagner and G. Yusupova

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CryoEM structure determination of small protein complexes with the Volta phase plate

M. Khoshouei, R. Danev, M. Radjainia and W. Baumeister

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Crystal structure and polymorphism of NaSrVO₄: the first A^IB^IIX^VO₄ larnite-related structure from X-ray powder diffraction data

G. Nénert, P. O'Meara and T. Degen

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First results from the long-wavelength macromolecular crystallography beamline I23 at Diamond Light Source

A. Wagner, R. Duman, K. El Omari, V. Grama and V. Mykhaylyk

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The affinities of metal ions towards amino acids and vice versa: green and clean competitive milling

I. Đilović, K. Smokrović and D. Matković-Čalogović

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Automated method for iterative optimization of macromolecular crystallization screens

D. Wrapp, H. Jones, M. S. A. Gilman, M. B. Battles, S. Sacerdote, N. Wang, K. B. Handing, E. Gualtieri, P. D. Kwong and J. S. McLellan

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CryoEM of molecular machines

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Anaerobic crystallization for protein crystallography

M. Senda, T. Hayashi, M. Hatakeyama and T. Senda

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Deregulation mechanism of SHP2 by CagA from Helicobacter pylori

T. Senda, T. Hayashi, N. Suzuki, L. Nagase, M. Senda and M. Hatakeyama

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Resolution and validation of SAS-based structural models

A. Tuukkanen, G. J. Kleywegt and D. Svergun

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Communicating results through crystallographic databases

S. C. Ward, A. A. Sarjeant and M. P. Lightfoot

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CCP4 web services and cloud computing developments

V. Uski, E. Krissinel and C. Ballard

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MauG catalysis: chemistry from a distance

C. M. Wilmot, E. T. Yukl and V. L. Davidson

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Mechanism of relaxed substrate specificity in the glycoside hydrolase family 5 subclade 4

C. M. Bianchetti, J. Anderson, S. Kent and A. Greco

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A structural study of quinolinate synthase, a key enzyme in bacterial NAD⁺ biosynthesis

N. Yennawar, O. Esakova, T. Grove, A. Silakov, A. Saunders, M. McLaughlin and S. Booker

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From magic show to crime scene analysis – getting kids interested in science with hands-on investigations

D. A. Dickie, B. A. Hernandez-Sanchez, R. A. Kemp, T. J. Boyle and J. M. Sears

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High-valent states in cobalt and nickel oxygen-evolving catalysts and their role in O—O bond formation

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Easy yet powerful biological solution SAXS instrumentation for the home lab

S. Skou, S. Rodrigues, F. Bossan and P. Hoghoj

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The XtaLAB mini II: a benchtop diffractometer to enrich undergraduate education

E. W. Reinheimer and J. D. Ferrara

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Crystal structures and small-angle X-ray scattering analysis of antifungal drug target aspartate semialdehyde dehydrogenase

G. P. Dahal, S. Qian and R. E. Viola

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Synchrotron serial crystallography with multi-stage merging of 1000's of images

H. J. Bernstein, L. C. Andrews, K. Badalian, A. Soares, W. Shi, J. Jakoncic, M. Fuchs, D. Schneider, R. M. Sweet, S. McSweeney, J. Skinner and Y. Yamada

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Research data management at CHESS

D. M. Szebenyi, D. Bougie, A. Finke, R. Gillilan, J. Hopkins, D. Schuller and W. Sun

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Structural analysis of the peptidyl prolyl cis,trans-isomerase HP0175 from Helicobacter pylori

A. Yaseen and G. F. Audette

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Applications of Laue diffraction in rock deformation measurements

C. Stan, N. Tamura, M. Kunz, K. Chen, C. Dejoie and H.-R. Wenk

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Chemical zoning in minerals

S. M. Antao, J. S. Salvador, L. A. Cruickshank and I. Dhaliwal

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Towards establishing the structure of liquid molecular transition metal oxides through a joint experimental and computational investigation

P. M. Forster, K. V. Lawler, B. Childs, D. Mast, F. Poineau, A. P. Sattelberger and K. R. Czerwinski

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Allostery and hysteresis are coupled in human UDP-glucose dehydrogenase

N. Beattie, N. Keul, A. Sidlo and Z. Wood

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Crystalline products of CO₂ capture by amines

V. Sena, S. Antal, O. Cano, B. Averkiev and T. Timofeeva

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The many faces of Olex2

H. Puschmann and O. Dolomanov

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Structure and electrical conductivity relationship as a function of pressure

V. Soghomonian, B. Medina, E. Spencer, C. Beavers, N. Ross and C. Slebodnick

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Selective binding of weakly coordinating anions: exploring the conformational space of flexible receptors

I. Đilović and K. Užarević

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Personalized biophysics of human PGM1 deficiency

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Simultaneous imaging of light and heavy elements at atomic resolution using electron ptychography and fast pixelated detectors

H. Yang, R. dos Reis, C. Ophus, P. Ercius, G. T. Martinez, L. Jones, M. Huth, M. Simson, H. Soltau, Y. Kondo, R. Sagawa, T. J. Pennycook and P. D. Nellist

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Structural basis of cell-surface signaling by the sigma-regulator PupR in Pseudomonas putida

C. L. Colbert, J. L. Jensen and S. C. Sinha

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Energy barriers and mechanisms in solid–solid phase transitions

J. A. van den Ende

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Building the structural model: protein, ligands, metals and other ions

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Low-temperature structural investigations along the Cu₃SbS₃ (skinnerite) – Cu₃BiS₃ (wittichenite) join

N. E. Johnson, E. C. Spencer and N. L. Ross

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The role of intrinsic disorder in human UDP-glucose dehydrogenase

N. D. Keul, R. Kadirvelraj, K. Oruganty, S. J. Polizzi and Z. A. Wood

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Characterization of XANES spectra for olivine group minerals as a function of orientation and composition

N. R. Valdez, M. E. Gunter and M. D. Dyar

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Cooperative approaches in introducing undergraduates to protein crystallography

K. J. McLaughlin

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Supramolecular arrangement of two methoxy-chalcones

H. B. Napolitano, J. M. F. Custodio, W. F. Vaz and E. M. Faria

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The role of home-built software at user facilities: the ORNL SANS experience

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What are (still) the requirements of the newest generation of laboratory diffractometers for single-crystal X-ray structure determination of small molecules? Or: How to improve the quality of your crystals?

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Characterization of non-active site TrkA selective kinase inhibitors and implications on obtaining kinase selectivity

H.-P. Su, K. Rickert, C. Burlein, K. Narayan, M. Bukhtiyarova, D. M. Hurzy, C. A. Stump, X. Zhang, J. C. Reid, S. Tummala, J. M. Shipman, S. S. Carroll, S. M. Soisson, D. A. Henze and A. J. Cooke

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The fifth phase of Cu-mip

L. J. McCormick, S. A. Morris, S. J. Teat, A. M. Z. Slawin and R. E. Morris

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Structural and functional analysis of the bacillithiol biosynthesis enzyme BshA supports the S_Ni-like retaining mechanism

C. J. Royer, K. R. Winchell and P. D. Cook

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The conservation of allostery in C. elegans UDP-glucose dehydrogenase

W. McDonald, N. Keul and Z. Wood

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The crystallography of nanoparticles (particularly pentagonal ones)

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Probing structural dynamics in charge-density-wave TaSe_2−xTe_x using ultrafast electron diffraction

J. Tao, J. Li and J. Li

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Structure and function of Rad5, the catalyst of error-free bypass

M. Gildenberg and M. T. Washington

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Nucleic acid crystallization and phase determination facilitated by selenium functionalization

X. Chen, C. Chen, J. Gan, W. Zhang, O. O. Gerlits, J. Salon, J. Caton-Williams, S. Jiang, H. Liu and Z. Huang

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Multivariate analyses of quality metrics for crystal structures in the PDB archive

C. Shao, H. Yang, J. D. Westbrook, J. Young, C. Zardecki and S. K. Burley

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What every experimentalist needs to know about recording essential metadata of primary (i.e. raw) diffraction data

H. J. Bernstein

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Modern rigorous macromolecular crystallographic refinement using mixed QM/MM functional methods as implemented in DivCon

O. Y. Borbulevych and L. M. Westerhoff

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Outrunning radiation damage in synchrotron biological small-angle X-ray scattering

J. B. Hopkins, C. Blanchet, S. Fiedler, R. Gillilan, C. M. Jeffries, H. Mertens and D. Svergun

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Crystal structure of the chalcogen-containing precursors for polymethine dyes

K. Storms, B. B. Averkiev, Y. A. Getmanenko and T. V. Timofeeva

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The effect of propanone molecule on supramolecular arrangement of solvatomorphs of a novel anticancer sulfonamide chalcone

J. M. F. Custodio, W. F. Vaz, M. R. C. de Castro, C. N. Perez and H. B. Napolitano

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Unique crystal structures of an SmtB/ArsR transcriptional factor from Methanosarcina acetivorans

M. Anderson, D. Roberts and J. Roberts

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Combining crystallography and complementary techniques to understanding small structural changes in intermetallic compounds and sulfides

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Atomic resolution structure determination by the cryoEM method MicroED

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Molecular mechanism for the regualtion of yeast separase by securin

S. Luo and L. Tong

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Community-building challenges for the Protein Data Bank

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Allostery in motion: Trypanosoma brucei enzyme brought to life by a dead paralog

O. A. Volkov, L. Kinch, C. Ariagno, X. Deng, S. Zhong, N. Grishin, D. R. Tomchick, Z. Chen and M. A. Phillips

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Sensitive detection of RNA microcrystals using SONICC imaging

H. van Beek, K. Handing, E. Gualtier, J. Stagno, Y.-X. Wang and L. Ramsey

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Solid-state structure of a novel asymmetric azine: a search for new materials with NLO properties

W. F. Vaz, J. M. F. Custodio, G. L. B. de Aquino and H. B. Napolitano

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Structural and dynamic analysis of a thioredoxin-motif containing protein from the conjugative F plasmid of Escherichia coli

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DISCOVER: ORNL's total scattering diffractometer for materials discovery

K. Page, M. Tucker and P. Woodward

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UGA-APS soft X-ray pilot program at SER-CAT 22BM: Phase II – chromatic exploration of uncharted aspects of metals in macromolecules

B.-C. Wang, J. Rose, J. Chrzas, L. Chen, P. Kandavelu, D. Zhou, U. Chinte, Z.-Q. Fu, Z. Jin, J. Fait, G. Rosenbaum and D. Mills

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Engaging the terminal: highlighting routes for promoting non-covalent interactions with uranyl oxo atoms

K. P. Carter, M. Kalaj and C. L. Cahill

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Effects of engineering non-native ligand binding into E. coli phosphoenolpyruvate carboxykinase

H. Y. H. Tang, G. L. Hura, D. S. Shin, S. M. Yannone and J. A. Tainer

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Influence of humidity on drop evaporation

T. Friedlander, K. Handing, E. Gualtier, H. van Beek and L. Ramsey

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Dealing with the avalanche of data generated in high data rate macromolecular crystallography

J. Jakoncic, H. J. Bernstein, A. Soares, W. Shi, M. Fuchs, R. Petkus, R. M. Sweet and S. McSweeney

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Identification of lead compounds for inhibitor design against tyrosyl DNA phosphodiesterase I by crystallographic fragment screening

G. T. Lountos, X. Z. Zhao, E. Kiselev, J. E. Tropea, D. Needle, T. R. Burke Jr, Y. Pommier and D. S. Waugh

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Getting the most out of your high-pressure experiments!

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Understanding hysteresis in human UDP-glucose dehydrogenase

Z. A. Wood, N. R. Beattie, P. M. Gross, R. Kadirvelraj, N. D. Keul and W. E. McDonald

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Local structure refinements of cuboidal and spherical BaTiO₃ nanocrystals utilizing accurate shape effects

T.-M. Usher, D. Olds, J. Liu, B. Kavey, G. Caruntu and K. Page

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Comparative structures of 3,4-dichlorophenol and 3,4-dichlorophenolate

K. L. Martin and C. J. Wright

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Improving the accuracy of time-of-flight neutron total scattering data and analysis

D. Olds, R. Archibald, T. Proffen and K. Page

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Structural studies of FOXC2 protein and inhibitor complexes

S. Li, M. Kashipathy, M. Castaneda, J. Lee and H.-J. Nam

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Symmetry group determination and direct imaging of all-inorganic halide perovskites CsPbBr_3−xCl_x

R. . Reis, H. Yang, C. Ophus, T. Shalapska, G. Bizarri, D. Perrodin, P. Ercius, J. Ciston, E. Bourret and U. Dahmen

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The Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC)

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Diffractive X-ray waveguiding reveals orthogonal crystalline stratification in conjugated polymer thin films

E. Gann and C. R. McNeill

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Nitric oxide and the Kagome lattice

L. J. McCormick, L. W. Aguiar, S. A. Morris, M. J. McPherson, D. B. Cordes, S. J. Teat, A. M. Z. Slawin, A. W. Rinaldi and R. E. Morris

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Interaction studies of master cardiac transcription factors NKX2.5 and TBX5

S. A. T. Suryanarayanan, S. Ashur, S. Li and H.-J. Nam

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In situ reduction study of anion concentration and its effects in the Fe–Ga–S system

R. D. McAuliffe and D. P. Shoemaker

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The landscape of EPHA2 inhibition

D. Kudlinzki, S. Heinzlmeir, B. Kuster and H. Schwalbe

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Perspectives on the cryoEM 'resolution revolution' from the Protein Data Bank

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Pioneering new methods for exploring macromolecular dynamics with X-rays

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The science of diffraction data collection

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The Patterson Award for a lucky crystallographer

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A microfluidics-based approach for serial time-resolved crystallography

B. P. Mahon, H. S. Cho, F. Schotte and P. A. Anfinrud

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Objective classification of specific radiation damage in macromolecular X-ray crystallography

C. S. Bury, J. E. McGeehan, I. Carmichael and E. F. Garman

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Centrosymmetric crystal structure of racemic Z-DNA at ultrahigh resolution

M. Gilski, P. Drozdzal and M. Jaskolski

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Trapping conformational states of the SidA ornithine hydroxylase in crystallo

A. Campbell, R. Mehra-Chaudhary, J. Del Campo, P. Sobrado and J. Tanner

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Talking science with journalists

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Superspace collision: a higher-dimensional framework describes unexpected supercell refinement results

J. J. Lovelace, V. Petříček, G. N. Murshudov and G. E. O. Borgstahl

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Amorphous fraction quantification analysis performing the Rietveld method in mixtures of active pharmaceutical ingredient ciprofloxacin and microcrystalline cellulose

B. A. Ramírez and L. Bucio

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Understanding the nucleation and growth of colloidal quantum dots

M. Campos, I. Rreza, L. Hamachi, B. Abecassis, E. Chan and J. Owen

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The influence of promiscuous metals on metalloprotein structure: complementary techniques to separate the good, the bad and the ugly

E. H. Snell, M. E. Snell, O. B. Zeldin, G. W. Grime and E. F. Garman

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How to assign a (3+1)-dimensional superspace group to an incommensurately modulated biological macromolecular crystal

G. E. O. Borgstahl, J. C. Porta and J. J. Lovelace

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Phase-retrieval algorithms for direct phasing of coherent nanocrystal diffraction

J. P. J. Chen and R. A. Kirian

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Nanometre-resolution mapping of structure and bonding in ferroelectrics

Y.-T. Shao and J.-M. Zuo

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Crystal structure of acid deoxyribonuclease

J. Abendroth, A. Varela-Ramirez, A. A. Mejia, I. Q. Phan, D. D. Lorimer, R. J. Aguilera and T. E. Edwards

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Co-crystals of dithieno[3,2-a:2′,3′-c]phenazine derivatives and trimeric perfluoro-ortho-phenylene mercury

R. Castañeda, Y. Getmanenko, M. Fonari and T. Timofeeva

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Crystallographic and fluorescence-based ligand binding analysis of BshC: the putative cysteine ligase in bacillithiol biosynthesis

A. M. Rosenberg, E. A. David, A. J. VanDuinen and P. D. Cook

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Investigating the local structure and phase evolution of mesoporous gamma alumina using pair distribution function (PDF) analysis

Y. Zhang, S. Smith, B. F. Woodfield and D. H. Ess

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Tissintite: an experimental investigation into an impact-induced defective clinopyroxene

M. J. Rucks, M. L. Whitaker, T. D. Glotch and J. B. Parise

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Inducing protective antibody response to HIV-1 with inner domain of gp120

M. Pazgier, W. D. Tolbert, N. Gohain, M. Veillette, J.-P. Chapleau, C. Orlandi, A. Finzi and G. K. Lewis

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MOFs as porous hosts for generating singlet oxygen

J. MacDonald, A. Schwehr, F. J. R. Espinoza, J. Lu and U. S. Thein

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An integrative approach to exploring the role of oligomerization in enzyme function

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Crystal structure and physicochemical characterization of novel lithium-containing chalcogenides

J. Aitken, A. Weiland, C. Barton and S. Stoyko

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New quaternary I₄-II-IV₂-VI₇ chalcogenides with diamond-like structures

S. S. Stoyko, J. Kotchey, E. O'Hara and J. A. Aitken

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Synchrotron biosciences at National Synchrotron Light Source II: a biomedical technology research resource

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In operando studies of Zr-based MOFs as nerve-agent filtration materials

A. M. Plonka, Qi Wang, W. O. Gordon, A. Balboa, D. Troya, W. Guo, C. H. Sharp, S. D. Senanayake, J. R. Morris, C. L. Hill and A. I. Frenkel

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Probing the heme reactive center of dehaloperoxidase from Amphitrite ornata via spectroscopic, X-ray and neutron crystallographic methods

L. Carey and R. Ghiladi

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Role of diastereomeric solid-solution disorders in limiting resolution for spatially similar enantiomers: case studies using spiroborate anions

I. D. Williams, L.W.-Y. Wong, G.S.-S. Tam and H.H.-Y. Sung

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Structure/function analysis of Pseudomonas putida nicotine oxidoreductase

M. Tararina, S. Xue, K. Janda and K. Allen

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Near-atomic resolution visualization of human transcription promoter opening

Y. He, C. Yan, J. Fang, C. Inouye, R. Tjian, I. Ivanov and E. Nogales

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Resolution of SPINOL by cinchona alkaloids and application of high-throughput screening by solvent-assist grinding

L.W.-Y. Wong, H.H.-Y. Sung, J. Sun and I. D. Williams

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Two new cocrystals of lanthanide aquo complexes with aromatic molecules

B. Gabidullin, Y. Zhang, A. Pialat and M. Murugesu

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Negative thermal bond expansion of a molecular solid, Tc₂O₇

D. Mast, B. Childs, K. V. Lawler, F. Poineau, A. P. Sattelberger, K. R. Czerwinski and P. M. Forster

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High-energy X-ray scattering studies on the formation of calcium phosphates in the presence of heavy metals

O. J. Borkiewicz

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Customized multi-purpose diffractometer, inventive tool to analyze biological 'calcification'

M. Gembicky, C. Moore and A. Wang

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Thermo-mechanical responsive crystalline organic semiconductor

M. Dharmarwardana, G. T. McCandless, R. P. Welch and J. J. Gassensmith

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Structural properties of metal closo-polyborates and their relevance to energy storage applications

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SBGrid Databank

P. A. Meyer, J. Key, M. Crosas and P. Sliz

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SAXS: a versatile tool to study biological macromolecules in solution

S. Chakravarthy, T. Irving, O. Bilsel and S. Kathuria

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The β-barrel assembly machinery in motion

J. Bakelar, A. Narayanan and N. Noinaj

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Should you publish this without publishing that?

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Mechanochemical conversion of 11-azaartemisinin into pharmaceutical cocrystals with improved solubility

M. Nisar, R. K. Haynes, H.H.-Y. Sung and I. D. Williams

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Crystallographic directions of zero thermal expansion in anisotropic oxides

S. J. McCormack, W. Wheeler and W. M. Kriven

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Crystallization and preliminary structural studies of an aldo-keto reductase from opium poppy

M. A. Torres, M. Dastmalchi, P. J. Facchini and K. K. Ng

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Academic and industrial partnerships for the betterment of all

C. Moore and M. Gembicky

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Mechanism and evolution of the DNA repair enzyme MutY

M. P. Horvath, E. P. Drage, E. Dart, P. Russelburg, V. L. O'Shea, R. D. Woods, A. Chu, S. Cao, J. L. Richards and S. S. David

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Structural studies of ebola viral homolog encoded by microbats

G. M. Ginell, G. K. Amarasinghe, C. F. Basler, L. J. Keefe and D. W. Leung

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Preparation and characterization of novel solids in As–O–Mo, As(P)–O–Mo(W) and As(P)–O–Nb(W) systems

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Structure and dynamics in biology at the nanoscale: X-ray tools

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In situ structures of the genome and genome-delivery apparatus in an ssRNA virus

Z. H. Zhou, X. Dai, Z. Li, M. Lai, S. Shu, Y. Du and R. Sun

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Uniqueness and you: how the disorder of atomic structure enables your world

K. Page, D. Olds and T. Proffen

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In situ diffraction informed by structure prediction for the discovery of novel functional materials

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Unraveling atomic motions through dynamic pair distribution function analysis

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Relating ∊-LiVOPO₄ performance to local environment dynamics and hysteresis

K. M. Wiaderek, O. J. Borkiewicz and K. W. Chapman

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What's hiding in the PDB? Reinvestigation of structural data for the biomedically important enzymes metallo-β-lactamases

J. E. Raczynska, I. G. Shabalin, A. Wlodawer, W. Minor and M. Jaskolski

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Following in situ synthesis using neutron powder diffraction

A. Huq, D. Abeysinghe, M. Kirkham, R. Schmidt, G. Veith and H. zur Loye

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The various contributions to the diffuse scattering from PMN-xPT

D. Phelan, M. J. Krogstad, P. M. Gehring, S. Rosenkranz, R. Osborn, F. Ye, Y. Liu, J. P. C. Ruff, Z.-G. Ye and J. M. Wozniak

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Optimizing data collection with the latest-generation in-house X-ray sources

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Conformational properties integral to the phase separation properties of hnRNPA1 revealed by small-angle X-ray scattering

E. Martin, N. Milkovic and T. Mittag

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Structural investigation of the HIV-1 reverse transcriptase initiation complex by HDX, SAXS, CryoEM and X-ray crystallography

C. Chesterman, S. Tuske, J. Zheng, Y. Jeon, C. Zhang, W. Cantara, K. Musier-Forsyth, P. R. Griffin, D. Lyumkis and E. Arnold

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Absolute configuration determination for light-atom structures using low-power microfocus X-ray source

J. Graf, H. Ott, T. Stuerzer, M. Ruf, B. Noll, M. Benning, C. Michaelsen and B. Dittrich

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Structure of Mycobacterium tuberculosis tryptophan synthase: a model system for allosteric inhibition

K. Michalska, S. Wellington, P. P. Nag, R. Jedrzejczak, N. I. Maltseva, S. L. Fisher, S. L. Schreiber, D. T. Hung and A. Joachimiak

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Computer-guided porous materials design: from rationalization to prediction

A. Pulido, A. G. Slater, L. Chen, M. A. Little, S. Y. Chong, D. Holden, T. Kaczorowski, B. J. Slater, D. P. McMahon, A. I. Cooper and G. M. Day

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Strategies for high-throughput ligand screening in automated co-crystallisation and soaking

P. Thaw, D. Smith, D. Hargreaves and J. Benz

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Dimer asymmetry and protomer dynamics in enzyme catalysis

E. Pai, P. Mehrabi, T. H. Kim, Z. Ren, A. Sljoka, C. Ing, R. Pomes and S. Prosser

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Atomic structure of granulin determined from native nanocrystalline granulovirus using an X-ray free-electron laser

C. Gati, D. Oberthuer, O. Yefanov, R. D. Bunker, P. Metcalf, A. Barty and H. N. Chapman

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Correct recording of metadata: towards archiving and re-use of raw diffraction images in crystallography

L. M. J. Kroon-Batenburg

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Approximating the near K-edge mass absorption coefficients of Ni using an ultra-thin bimetal Ti–Ni foil

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Structure and properties of coordination polymers containing hydrogen-bonding capable and conformationally flexible dipyridyl ligands: an introductory undergraduate research program at Lyman Briggs College at Michigan State University

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Electron crystallography of protein nanocrystals

I. Nederlof, E. Van Genderen, M. Clabbers, E. Maddox and J. P. Abrahams

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Amino acid physical chemistry furnishes a two-dimensional basis set for computational structural biology

C. W. Carter Jr, R. Wolfenden, C. A. Schiffer, R. Swanstrom and M. Potempa

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A structure-based guide to building hHint-1 activated nucleotide prodrugs

K. M. Maize, R. Shah, A. Strom, S. Kumarapperuma, C. R. Wagner and B. C. Finzel

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Disorder! Disorder! Disorder!

C. M. Beavers and T. Stamatatos

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Biologically controlled crystal growth: the image-forming mirror in the eye of the scallop

B. A. Palmer, G. J. Taylor, V. Brumeld, D. Gur, M. Shemesh, N. Elad, A. Osherov, D. Oron, S. Weiner and L. Addadi

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Protein crystallography analysis and ab initio structure determination with the new series of diffractometers from Rigaku Oxford Diffraction, the XtaLAB Synergy

P. Le Magueres, A. R. Criswell, J. D. Ferrara, M. Meyer, A. Jones, P. Stec and D. Kucharczyk

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New opportunities for structural biology research at SSRL and LCLS

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Optimized sample centering for your best experimental results

M. Adam, M. Ruf and J. Toorn

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Structure and function of a snoRNP maturation complex

S. Tian, Ge Yu, H. He, P. Liu, A. G. Marshall, B. Demeler, S. M. Stagg and H. Li

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Characterization of lysine methyltransferase inhibitors

T. Clayton, W. Fang, J. Cordia, D. Mortensen and P. Chamberlain

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RCSB Protein Data Bank: structural biology views for basic and applied research

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Crystal structure of the Rous sarcoma virus intasome

H. Aihara, Z. Yin, Ke Shi, S. Banerjee, K. Pandey, S. Bera and D. P. Grandgenett

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A primary ion pump: proton/sodium pumping pyrophosphatases

Y.-J. Sun, K.-M. Li, C. Wilkinson and A. Goldman

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Strategies for developing successful crystallography research programs with diverse students

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Structural basis for activation of WNK kinases by hydrostatic pressure

E. J. Goldsmith, R. Akella and J. Jiou

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Deciphering composition and connectivity in a natural product with assistance of MS and two-dimensional NMR

A. I. Vinokur, I. A. Guzei, D. T. Ndinteh, P. B. White and M. M. Vestling

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Super resolution for X-ray scattering and biological insights from its applications to dynamic DNA replication and repair complexes

J. A. Tainer, S. E. Tsutakawa, G. L. Hura and M. Hammel

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Application of combined techniques for studying nano-minerals in geological system

S. Lee and H. Xu

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Defining allostery and interactions regulating apoptosis-inducing factor

J. A. Tainer, R. Shen, C. Ho, W. Z. Long, S. Singh, K. Burnett, G. L. Hura, J. C. Nix, G. R. Bowman, T. Ellenberger and C. A. Brosey

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NMR crystallization: new in situ NMR techniques for time-resolved monitoring of crystallization processes

K. D. M. Harris

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BioSAXS-2000 AUTO: biological solution scattering in the home laboratory

A. Criswell, M. Del Campo, T. Hendrixson, C. Acheson, K. Sasaki, P. LeMagueres and J. Ferrara

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Origin of regular chiral fluctuation or symmetry breaking unique to preferential enrichment

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Research data management: structure factors and atomic coordinates

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Dark secrets of 'Crystal packing and pharmaceutical properties of salts of diclofenac'

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On the design and development of ion-conducting oxides

C. A. Bridges, J. Balachandran, N. Jalarvo, Y. Chen, J. Ding, L. Lin, G. M. Veith, R. R. Unocic and G. Panchapakesan

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The Structural Biology Center user program at the Advanced Photon Source

A. Joachimiak, G. Rosenbaum, K. Tan, C. Chang, N. E. C. Duke, Y. Kim, K. Michalska, B. Nocek, J. Osipiuk, S. O. Park, M. Radford, P. Bulaon, R. W. Alkire and K. Lazarski

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Enzymatic removal of epigenetic marks from DNA

A. C. Drohat, L. S. Pidugu, J. W. Flowers, C. T. Coey, E. Pozharski and M. M. Greenberg

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Active-site protonation states in an acyl-enzyme intermediate of a class A β-lactamase

V. G. Vandavasi, P. S. Langan, K. L. Weiss and L. Coates

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Structure solution and electronic properties of the new offset hollandite K₂Sn₃O₇

R. D. McAuliffe, C. A. Miller, X. Zhang, B. S. Hulbert, A. Huq, C. de la Cruz, A. Schleife and D. P. Shoemaker

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Structure solution from powder data using a symmetry-mode parameter set

B. J. Campbell, H. T. Stokes, G. L. W. Hart, J. W. Lewis, I. R. Evans and J. S. O. Evans

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Structural principles of protein kinase regulation

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To solvate or not to solvate? A crystallographic evaluation of the isostructural solvated and non-solvated crystal forms of an active pharmaceutical ingredient

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Showing that Crystallography Matters

B. McMahon, M. Zema and A. Sharpe

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Sample absorption and background: optimizing signal/noise ratio for synchrotron and neutron diffraction

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Engineering orthogonal substrate specificity in methyltransferases via mutagenesis

J. A. Clinger, F. Wang, E. L. Brady and G. N. Phillips Jr

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Interactions of beta lactamase from MRSA and complexes of metallopolymers with penicillin-like antibiotics

S. Pote, P. Pageni, P. Yang, C. Tang and M. Chruszcz

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Automated data-processing system for multiple small-wedge data

K. Yamashita, K. Hirata, Y. Kawano, G. Ueno, K. Hasegawa, T. Kumasaka and M. Yamamoto

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Profile-fitting method to neutron time-of-flight protein single-crystal diffraction data collected at iBIX

N. Yano, T. Yamada, T. Josoya, T. Ohhara, I. Tanaka and K. Kusaka

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Diversity and inclusion – steady progress by degrees

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X-ray absorption spectroscopy with other simulation techniques to work on amorphous and nano-systems

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Crystal structure of the autoinhibited form of NOD2

U. Ohto, S. Maekawa and T. Shimizu

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Fixed-target serial crystallography at SACLA

M. Yamamoto, H. Ago, K. Hirata, K. Yamashita, G. Ueno, M. Kubo, S. Baba, K. Hasegawa, T. Kumasaka, A. Shimada, K. Shinzawa-Itoh, T. Tsukihara, S. Yoshikawa, M. Suga, F. Akita and J.-R. Shen

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Structural studies of toll-like receptor 7

Z. Zhang, U. Ohto and T. Shimizu

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Laser processing of protein crystals for native SAD data collection

A. Harada, N. Matsugaki, Y. Kawano, N. Matsumoto, M. Yamamoto and T. Senda

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Local structure of metastable cobalt complexes studied by resonant X-ray diffraction

M. A. Ribeiro, T. M. Francisco, F. A. Lima and C. B. Pinheiro

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Crystal structure of the soluble domain of RC1339/APRc from Rickettsia conorii, a retropepsin-like aspartic protease

Mi Li, A. Gustchina, R. Cruz, M. Simões, P. Curto, J. Martinez, C. Faro, I. Simões and A. Wlodawer

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Incorporation of additives in single crystals – bio-inspired approach

Y.-Y. Kim, A. Kulak, P. Yang, M. Semsarilar, J. Carloni, S. Baker, S. Armes and F. Meldrum

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The cryoEM structures of immature and mature Zika virus and of mature Zika virus complexed with a human monoclonal antibody

D. Sirohi, Z. Chen, L. Sun, T. Klose, T. C. Pierson, M. G. Rossmann, R. J. Kuhn, V. M. Prasad, A. Miller, G. Buda, S. S. Hasan, G. Sapparapu, E. Fernandez, F. Long, A. Fokine, J. C. Porta, W. Jiang, M. S. Diamond and J. E. Crowe Jr

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WinPSSP: a computer program applying direct-space methods for the crystal structure solution of small-molecule organic solids from X-ray powder diffraction

S. Pagola, A. Polymeros and N. Kourkoumelis

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From cloning to protein structures: engaging undergraduates in protein structural biology at Bryn Mawr College

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Structural investigation of a novel sulfonamide chalcone hybrid

L. J. Michelini, J. M. F. Custodio, M. R. C. de Castro, C. N. Perez and H. B. Napolitano

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Solvatomorphism: the inclusion of unexpected guests. An interesting case of study of different solvates in the tecton [Pd(1,10-phen)(2,3,5,6-S-C₆F₄H)₂]

J. M. Germán-Acacio, H. J. Garrido, R. R. Martinez and D. Morales-Morales

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Structural analysis of MDM2-E2–ubiquitin interaction in p53 regulation

D. Huang, K. Nomura, M. Klejnot, D. Kowalczyk, A. Hock, G. Sibbet and K. Vousden

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Glycine's job security revealed by X-ray crystallography

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Structural and functional studies of strigolactone receptors of Striga hermonthica, its adaptation and evolution

A. A. Arellano-Saab, P. J. Stogios, A. Savchenko and P. McCourt

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Novel boronic acid inhibitors of the class D β-lactamase OXA-24

R. Springsdorf, D. Mutete, A. Morales, J. Werner, J. Mitchell and R. Powers

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Investigation of the bacteriochlorin rings and its environment in Fenna–Matthews–Olsen antenna complex revealed by neutron and ultra-high resolution X-ray crystallography

B. Selvaraj, X. Lu, M. J. Cuneo and D. A. A. Myles

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Design and structural characterization of a bivalent MAP kinase inhibitor

B. C. Lechtenberg, P. D. Mace, E. H. Sessions, R. Williamson, R. Stalder, Y. Wallez, G. P. Roth, S. J. Riedl and E. B. Pasquale

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Fast scans

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The largest crystal structure of a gold nanoparticle to date – II: Au₂₄₆(SC₆H₄Me)₈₀

K. Kirschbaum, C. Zeng, Y. Chen, K. J. Lambright and R. Jin

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Time-resolved structural biology over longer reactions and including complementary methods, but with less sample

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Contrast matching of detergent micelles for membrane protein studies with SANS

R. C. Oliver, S. V. Pingali and V. Urban

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Hard X-ray-induced valence tautomeric interconversion in cobalt-o-dioxolene complexes

T. M. Francisco, W. Gee, D. A. Shultz, P. R. Raithby and C. B. Pinheiro

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Towards the crystal structure of channelrhodopsin2

L. Zhang, K. Wang and P. Gourdon

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Hybrid approach for analyzing SAS data from enzyme–graphene nanocomposite

V. S. Urban, D. K. Rai, M. Gurusaran and V. Renugopalakrishnan

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Improving the models for diffraction used in serial crystallographic data reduction

A. S. Brewster, I. D. Young and N. K. Sauter

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Recent developments and upgrades at the beamline for biological small-angle X-ray scattering BL4-2 at SSRL

T. M. Weiss, T. Matsui, I. Rajkovic and P. Liu

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Structures of Ric-8A, a G protein chaperone and activator

S. Sprang, B. Zeng, L. McClelland, T.-C. Mou, C. Yates-Hansen and G. Tall

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Monochromatic and polychromatic serial crystallography at the Advanced Photon Source

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Determination of crystal system and space group

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Resolution of the resolution limit

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Insights on uranium halogen bonding derived from charge-density studies at 20 K

C. G. Gianopoulos, V. V. Zhurov, S. G. Minasian, E. R. Batista, C. Jelsch and A. A. Pinkerton

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Finite-index normal subgroups of crystallographic space groups

M. A. Clemens, B. J. Campbell, S. P. Humphries and H. T. Stokes

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L@S GANAS: Latin@s Gaining Access to Networks for Advancement in Science

B. D. Santarsiero, A. Alfonso, J. Girotti and S. Farruggia

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Improving diffraction limits by engineering crystallization chaperones – a case study of HIV1 envelope trimer and its application to drug design

Y.-T. Lai and P. D. Kwong

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Getting phases from non-optimal data

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ADDIE: ADvanced DIffraction Environment – a software environment for analyzing neutron diffraction data

M. T. McDonnell, D. P. Olds, K. L. Page, J. C. Neufeind, M. G. Tucker, J. C. Bilheux, W. Zhou and P. F. Peterson

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Bence–Jones protein Pav: the first ISIR structure

J. Rose and B.-C. Wang

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Modeling protein crystal growth through helical pseudosymmetry

T. Gallagher and C. Galvin

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RMCProfile: moving closer to complex modelling

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Atomic structures of kinetoplastid RNA editing sites

B. Mooers, S. Gulati, V. Kumar, C. Kanyumbu, D. Lane and J. Cruz-Reyes

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Time-resolved SANS visualization of hierarchical structures during thermochemical reactions

S. V. Pingali, R. Shah, S. Mansfield, V. Urban, P. Langan, B. H. Davison and H. O'Neill

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Reducing data to |F| and σ(|F|) and assessing data quality

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Space-group determination

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Detector upgrade drives new scientific capabilities at the Bio-SANS instrument

S. V. Pingali, R. Oliver, Q. Shuo, L. Walker, R. Leal, A. B. Jones, K. Berry, Q. Zhang, K. Weiss, H. O'Neill and V. Urban

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Passive voice: you're hiding something!

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Development, synthesis and characterization of dithienylethenes and their incorporation into crystalline solids

T. Mitchell and J. Benedict

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DiffPy-CMI – a software toolbox for structure analysis by complex modeling method

P. Juhás and S. J. L. Billinge

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Selectively targeting LTA4H aminopeptidase activity for the development of novel anti-inflammatory drugs

S. M. Noble, K. H. Lee, E. Cagnina, H. Lee, M. Burdick, Y. M. Shim and M. Paige

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Phasing strategies II – molecular replacement

P. D. Adams, P. V. Afonine, T. C. Terwilliger, R. D. Offner, A. J. McCoy and R. J. Read

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Teaching chemical crystallography without a diffractometer

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Li/Ag₂VO₂PO₄ batteries: the roles of composite electrode constituents on electrochemistry

A. Bruck, E. Takeuchi, A. Marschilok and K. Takeuchi

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Structure-based drug discovery for influenza by targeting the cap-snatching endonuclease activity

G. Kumar, D. Beylkin, W. Zhou, J. Park, T. Jeevan, C. Lagisetti, R. Harfoot, R. J. Webby, T. R. Webb and S. W. White

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Electrochemical energy storage materials and systems: insights from in situ and operando diffraction

A. C. Marschilok, E. S. Takeuchi and K. J. Takeuchi

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Intel scalable system framework

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Intel software and programming tools ecosystem for HPC

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Biochemical basis of how phosphoserine acidic cluster motifs interact with clathrin adaptors

R. Singh, C. Lim, X. Jia, M. Suarez, C. Stoneham, Y. Xiong and J. Guatelli

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Facilities for macromolecular crystallography at the Helmholtz-Zentrum Berlin (HZB)

C. Feiler, M. Gerlach, R. Förster, C. Gless, T. Hauss, M. Hellmig, F. U. Huschmann, A. Kastner, P. Malecki, K. Röwer, M. Steffien, L. Schmuckermaier, P. Wilk and M. S. Weiss

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Element mis-identification in X-ray crystallography: a series of case studies

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Famous Mad Hatters

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Refining the structural model: restraints, ADPs, refinement with validation

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Automated room-temperature ligand screening on beamline FIP at the ESRF

J.-L. Ferrer, X. Vernede, Y. Sallaz-Damaz, M. Pirocchi, C. Berzin, P. Jacquet, M. Spano, D. Cobessi and F. Borel

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Crystallographic studies of sero-specific dengue ED3 immune response

M. R. Kulkarni, M. Islam, N. Numoto, M. Elahi, N. Ito and Y. Kuroda

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Low-background pink-beam serial crystallography

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Structural biology of proteins responsible for biofilm regulation and dispersion

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Integration optimization, triage and analysis tools for serial crystallography

A. Lyubimov, M. Uervirojnangkoorn, A. E. Cohen and A. T. Brunger

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High-pressure single-crystal study of dravite

E. O'Bannon, M. Kunz, C. Beavers and Q. Williams

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Space-group ambiguity in Tb₂(porphyrin)₃

C. Slebodnick, C. L. Houser and G. T. Yee

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Structural basis of drug-induced aggregation of HIV-integrase

K. Gupta, G. Eilers, V. Turkki, Y. Hwang, G. D. Van Duyne and F. D. Bushman

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The use of standard single-crystal X-ray instruments to investigate powder diffraction

C. B. Bauer, C. F. Campana, B. C. Noll and M. Ruf

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Developing accurate crystallography without diffraction

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Neutron protein crystallography: a unique tool for probing enzyme mechanism

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High data-rate processing – a puzzle of metadata, compression and software

M. Müller and A. Förster

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The power of cryo-electron tomography

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Demonstrating the value of three-dimensional macromolecular structures

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Opening windows into the cell: bringing structure to cell biology using cryo-electron microscopy

E. Villa, R. Watanabe, R. Buschauer, K. Khanna and V. Lam

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Using Coot to model N-linked carbohydrates

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Structural basis for the recognition of muramyltripeptide by Helicobacter pylori Csd4, a D,L-carboxypeptidase controlling the helical cell shape

H. Jeon, H. S. Kim, H. N. Im and S. W. Suh

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The cell-shape determining Csd6 protein from Helicobacter pylori constitutes a new family of L,D-carboxypeptidase

J. Y. Kim, H. S. Kim, H. N. Im and S. W. Suh

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Combined use of solid-state NMR spectroscopy and theoretical modelling as a method of structure determination

M. Arhangelskis, R. Stein, A. J. Morris, M. D. Eddleston, N. Madusanka, W. Jones and T. Friščić

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Structural and functional studies of the β-barrel assembly machinery

J. Bakelar and N. Noinaj

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The real implications of reciprocal-space artifacts in PDF data analysis

D. Olds, J. Neuefeind, T. Proffen and K. Page

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Thermal contraction guided cryoprotection optimization for macromolecular cryocrystallography

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Structures with interesting and instructional features from a discovery-based molecular structure determination lab module for undergraduates since 2010

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Structural basis for L230 enzymatic regulation in mimivirus collagen biosynthesis

S. K. Alvarado, H. F. Guo, J. M. Kurie and G. N. Phillips Jr

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Experimental electron-density distribution of the antithyroid drug 1-methyl-2-mercaptoimidazole (MMI)

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Structural insight into allosteric inhibition of Mycobacterium tuberculosis tryptophan synthase

A. Joachimiak, S. Wellington, P. P. Nag, R. Jedrzejczak, N. I. Maltseva, S. L. Fisher, S. L. Schreiber, D. T. Hung and K. Michalska

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Production of stable membrane proteins for the development of biologics

S. Duclos, N. Bertheleme, R. Yadav, R. Hitchman, S. Singh, J. Barker and D. Ullmann

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Integrative modeling techniques applied to resolving ambiguous sequence assignment in DNAPKcs

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Molecular mechanisms of translational control

S. Hong, S. Sunita, M. A. Schureck, T. Maehigashi, J. A. Dunkle, A. Ruangprasert, J. Meisner, E. D. Hoffer and C. M. Dunham

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Advances

A selection of Advances articles are given below.

${\bb Z}$ -module defects in crystals. A. Sirindil, M. Quiquandon & D. Gratias (2017). Acta Cryst. A73, 427-437.

High-resolution X-ray diffraction with no sample preparation. G. M. Hansford, S. M. R. Turner, P. Degryse & A. J. Shortland (2017). Acta Cryst. A73, 293-311.

Introducing the holo-TIE approach to cellular imaging. I. Robinson (2017). Acta Cryst. A73, 281.

Three-dimensional single-cell imaging with X-ray waveguides in the holographic regime. M. Krenkel, M. Toepperwien, F. Alves & T. Salditt (2017). Acta Cryst. A73, 282-292.

Special issues

Debye scattering equation

Mathematical crystallography

Bragg centennial issue

Laue centennial issue

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