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1.  100 years of crystallography: the IUCr launches a comprehensive open-access journal, IUCrJ  
IUCrJ  2013;1(Pt 1):1-2.
IUCrJ is a fully open-access journal that aims to publish high-quality structural science papers. It has been launched for the International Year of Crystallography (IYCr2014).
PMCID: PMC4104969  PMID: 25075312
crystallography; editorial; IUCrJ
3.  Optimal Use of Conservation and Accessibility Filters in MicroRNA Target Prediction 
PLoS ONE  2012;7(2):e32208.
It is generally accepted that filtering microRNA (miRNA) target predictions by conservation or by accessibility can reduce the false discovery rate. However, these two strategies are usually not exploited in a combined and flexible manner. Here, we introduce PACCMIT, a flexible method that filters miRNA binding sites by their conservation, accessibility, or both. The improvement in performance obtained with each of these three filters is demonstrated on the prediction of targets for both i) highly and ii) weakly conserved miRNAs, i.e., in two scenarios in which the miRNA-target interactions are subjected to different evolutionary pressures. We show that in the first scenario conservation is a better filter than accessibility (as both sensitivity and precision are higher among the top predictions) and that the combined filter improves performance of PACCMIT even further. In the second scenario, on the other hand, the accessibility filter performs better than both the conservation and combined filters, suggesting that the site conservation is not equally effective in rejecting false positive predictions for all miRNAs. Regarding the quality of the ranking criterion proposed by Robins and Press and used in PACCMIT, it is shown that top ranking interactions correspond to more downregulated proteins than do the lower ranking interactions. Comparison with several other target prediction algorithms shows that the ranking of predictions provided by PACCMIT is at least as good as the ranking generated by other conservation-based methods and considerably better than the energy-based ranking used in other accessibility-based methods.
PMCID: PMC3288066  PMID: 22384176
4.  IUCrJ celebrates its first year of publication 
IUCrJ  2015;2(Pt 1):1-2.
IUCrJ is a fully open-access journal that publishes high-quality structural science papers. It has had a successful first year of publication.
PMCID: PMC4285872  PMID: 25610619
crystallography; editorial; IUCrJ
5.  CryoEM at IUCrJ: a new era 
IUCrJ  2016;3(Pt 1):3-7.
In this overview, we briefly outline recent advances in electron cryomicroscopy (cryoEM) and explain why the journal IUCrJ can provide a natural home for publications covering many present and future developments in the cryoEM field.
In this overview, we briefly outline recent advances in electron cryomicroscopy (cryoEM) and explain why the journal IUCrJ, published by the International Union of Crystallography, could provide a natural home for publications covering many present and future developments in the cryoEM field.
PMCID: PMC4704073  PMID: 26870375
electron cryomicroscopy; electron tomography; single particle; cryoEM; overview
6.  Crystal engineering and IUCrJ  
IUCrJ  2016;3(Pt 1):1-2.
Crystal engineering is discussed, along with its three key concepts: crystal packing; the design of solids; and physical and chemical properties.
PMCID: PMC4704072  PMID: 26870374
Editorial; crystal engineering
10.  Crystallographic education in the 21st century 
Journal of Applied Crystallography  2015;48(Pt 6):1964-1975.
Methods and outcomes for teaching crystallography in graduate, post-graduate and secondary school environments are presented. This is an extended report based on the ideas presented in the MS92 Microsymposium at the IUCr 23rd Congress and General Assembly in Montreal.
There are many methods that can be used to incorporate concepts of crystallography into the learning experiences of students, whether they are in elementary school, at university or part of the public at large. It is not always critical that those who teach crystallography have immediate access to diffraction equipment to be able to introduce the concepts of symmetry, packing or molecular structure in an age- and audience-appropriate manner. Crystallography can be used as a tool for teaching general chemistry concepts as well as general research techniques without ever having a student determine a crystal structure. Thus, methods for younger students to perform crystal growth experiments of simple inorganic salts, organic compounds and even metals are presented. For settings where crystallographic instrumentation is accessible (proximally or remotely), students can be involved in all steps of the process, from crystal growth, to data collection, through structure solution and refinement, to final publication. Several approaches based on the presentations in the MS92 Microsymposium at the IUCr 23rd Congress and General Assembly are reported. The topics cover methods for introducing crystallography to undergraduate students as part of a core chemistry curriculum; a successful short-course workshop intended to bootstrap researchers who rely on crystallography for their work; and efforts to bring crystallography to secondary school children and non-science majors. In addition to these workshops, demonstrations and long-format courses, open-format crystallographic databases and three-dimensional printed models as tools that can be used to excite target audiences and inspire them to pursue a deeper understanding of crystallography are described.
PMCID: PMC4665665  PMID: 26664347
teaching; education
11.  Room-temperature serial crystallography using a kinetically optimized microfluidic device for protein crystallization and on-chip X-ray diffraction. Corrigendum 
IUCrJ  2015;2(Pt 5):601.
A correction is made to the article by Heymann et al. [(2014), IUCrJ, 1, 349–360].
The name of one of the authors in the article by Heymann et al. [(2014), IUCrJ, 1, 349–360] is corrected.
PMCID: PMC4547827  PMID: 26306201
protein crystallization; X-ray diffraction; serial crystallography; microfluidic devices
12.  Experiences with archived raw diffraction images data: capturing cisplatin after chemical conversion of carboplatin in high salt conditions for a protein crystal 
Journal of Synchrotron Radiation  2013;20(Pt 6):880-883.
Archiving of raw diffraction images data has led to new structural chemistry information being obtained for previously published results, which leads to the conclusion that carboplatin has partially converted to cisplatin in the high NaCl concentration conditions used in the crystallization procedure.
The archiving of raw diffraction images data is the focus of an IUCr Diffraction Data Deposition Working Group (see Experience in archiving and sharing of raw diffraction images data in collaboration between Manchester and Utrecht Universities, studying the binding of the important anti-cancer agents, cisplatin and carboplatin to histidine in a protein, has recently been published. Subsequently, these studies have been expanded due to further analyses of each data set of raw diffraction images using the diffraction data processing program XDS. The raw diffraction images, measured at Manchester University, are available for download at Utrecht University and now also mirrored at the Tardis Raw Diffraction Data Archive in Australia. Thus a direct comparison of processed diffraction and derived protein model data from XDS with the published results has been made. The issue of conversion of carboplatin to cisplatin under a high chloride salt concentration has been taken up and a detailed crystallographic assessment is provided. Overall, these new structural chemistry research results are presented followed by a short summary of developing raw data archiving policy and practicalities as well as documenting the challenge of making appropriate and detailed recording of the metadata for crystallography.
PMCID: PMC3795548  PMID: 24121332
cisplatin; carboplatin; conversion; archiving; raw diffraction images data
13.  Structure validation in chemical crystallography 
This paper reports on the current status of structure validation in chemical crystallography.
Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions.
PMCID: PMC2631630  PMID: 19171970
validation; checkCIF; PLATON
14.  Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D) 
The accuracy of 215 experimental organic crystal structures from powder diffraction data is validated against a dispersion-corrected density functional theory method.
In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.
PMCID: PMC4468513  PMID: 25449625
dispersion-corrected density functional theory; powder data validation; energy mimimization
15.  COD::CIF::Parser: an error-correcting CIF parser for the Perl language 
Journal of Applied Crystallography  2016;49(Pt 1):292-301.
A syntax-correcting CIF parser, COD::CIF::Parser, is described that can parse CIF 1.1 files and accurately report the position and nature of the discovered syntactic problems while automatically correcting the most common and the most obvious syntactic deficiencies.
A syntax-correcting CIF parser, COD::CIF::Parser, is presented that can parse CIF 1.1 files and accurately report the position and the nature of the discovered syntactic problems. In addition, the parser is able to automatically fix the most common and the most obvious syntactic deficiencies of the input files. Bindings for Perl, C and Python programming environments are available. Based on COD::CIF::Parser, the cod-tools package for manipulating the CIFs in the Crystallography Open Database (COD) has been developed. The cod-tools package has been successfully used for continuous updates of the data in the automated COD data deposition pipeline, and to check the validity of COD data against the IUCr data validation guidelines. The performance, capabilities and applications of different parsers are compared.
PMCID: PMC4762566  PMID: 26937241
CIF parsers; Perl; Crystallography Open Database
16.  Tackling a difficult question: how do crystals of coordination polymers form? 
IUCrJ  2014;1(Pt 5):263-264.
Some questions are hard to address, and equally hard to ignore. Recent work by C. Y. Su et al. [Jiang et al. (2014), IUCrJ, 305–317] concerns a highly challenging aspect of crystalline coordination polymers – trying to understand how they form.
PMCID: PMC4174868  PMID: 25295167
crystallization; ring-opening polymerization; coordination polymers
17.  New perspectives in biological crystallography 
Iucrj  2014;1(Pt 2):82-83.
Biological crystallography has never been more vibrant. Celebrating this, IUCrJ invites high-impact papers from across the whole spectrum of structural biology and medicine.
PMCID: PMC4062090  PMID: 25075322
biological crystallography; editorial; IUCrJ
18.  Widening the reach of structural biology 
IUCrJ  2016;3(Pt 2):84-85.
An exciting future is outlined in which new approaches complementary to conventional X-ray crystallography will substantially widen the reach of structural biology. Primary among these are the recent advances in cryoelectron microscopy and the growing applications of free electron lasers.
PMCID: PMC4775154  PMID: 27006769
structural biology; cryo-electron microscopy; free electron lasers; editorial; IUCrJ
19.  Biological crystallography: new methods, new challenges 
IUCrJ  2015;2(Pt 2):155-156.
The ability of crystallography to illuminate biology and contribute to medical advances continues to grow. Recent advances expand its reach while also asking questions of its practitioners.
PMCID: PMC4392406  PMID: 25866648
biological crystallography; free electron lasers; editorial; IUCrJ
20.  Notes for authors 
Notes for authors.
PMCID: PMC3976082
Notes for authors
21.  Notes for authors 2012 
Notes for authors.
PMCID: PMC3274415
Notes for authors
22.  Notes for authors 2012 
Notes for authors.
PMCID: PMC3254267
Notes for authors
23.  Introduction to the special issue on small-angle scattering 
Journal of Applied Crystallography  2016;49(Pt 6):1858-1860.
This open-access collection of 11 selected articles covers a small but quite diverse and interesting part of the much wider range of scientific topics presented at the 16th International Conference on Small-Angle Scattering (SAS2015) in Berlin. The topics contained here describe the particular directions in which small-angle scattering is developing at the current moment and which will become increasingly important in the future. The virtual special issue is available at
PMCID: PMC5139987  PMID: 27980505
small-angle scattering
24.  How accurate and statistically robust are catalytic site predictions based on closeness centrality? 
BMC Bioinformatics  2007;8:153.
We examine the accuracy of enzyme catalytic residue predictions from a network representation of protein structure. In this model, amino acid α-carbons specify vertices within a graph and edges connect vertices that are proximal in structure. Closeness centrality, which has shown promise in previous investigations, is used to identify important positions within the network. Closeness centrality, a global measure of network centrality, is calculated as the reciprocal of the average distance between vertex i and all other vertices.
We benchmark the approach against 283 structurally unique proteins within the Catalytic Site Atlas. Our results, which are inline with previous investigations of smaller datasets, indicate closeness centrality predictions are statistically significant. However, unlike previous approaches, we specifically focus on residues with the very best scores. Over the top five closeness centrality scores, we observe an average true to false positive rate ratio of 6.8 to 1. As demonstrated previously, adding a solvent accessibility filter significantly improves predictive power; the average ratio is increased to 15.3 to 1. We also demonstrate (for the first time) that filtering the predictions by residue identity improves the results even more than accessibility filtering. Here, we simply eliminate residues with physiochemical properties unlikely to be compatible with catalytic requirements from consideration. Residue identity filtering improves the average true to false positive rate ratio to 26.3 to 1. Combining the two filters together has little affect on the results. Calculated p-values for the three prediction schemes range from 2.7E-9 to less than 8.8E-134. Finally, the sensitivity of the predictions to structure choice and slight perturbations is examined.
Our results resolutely confirm that closeness centrality is a viable prediction scheme whose predictions are statistically significant. Simple filtering schemes substantially improve the method's predicted power. Moreover, no clear effect on performance is observed when comparing ligated and unligated structures. Similarly, the CC prediction results are robust to slight structural perturbations from molecular dynamics simulation.
PMCID: PMC1876251  PMID: 17498304
25.  Factors Affecting Hemodialysis Adequacy in Cohort of Iranian Patient with End Stage Renal Disease 
There are many factors that can affect dialysis adequacy; such as the type of vascular access, filter type, device used, and the dose, and rout of erythropoietin stimulation agents (ESA) used. The aim of this study was investigating factors affecting Hemodialysis adequacy in cohort of Iranian patient with end stage renal disease (ESRD).
This is a cross-sectional study conducted on 133 Hemodialysis patients referred to two dialysis units in Sistan-Baluchistan province in the cities of Zabol and Iranshahr, Iran. We have looked at, (the effects of the type of vascular access, the filter type, the device used, and the dose, route of delivery, and the type of ESA used) on Hemodialysis adequacy. Dialysis adequacy was calculated using kt/v formula, two-part information questionnaire including demographic data which also including access type, filter type, device used for hemodialysis (HD), type of Eprex injection, route of administration, blood groups and hemoglobin response to ESA were utilized. The data was analyzed using the SPSS v16 statistical software. Descriptive statistical methods, Mann-Whitney statistical test, and multiple regressions were used when applicable.
The range of calculated dialysis adequacy is 0.28 to 2.39 (units of adequacy of dialysis). 76.7% of patients are being dialyzed via AVF and 23.3% of patients used central venous catheters (CVC). There was no statistical significant difference between dialysis adequacy, vascular access type, device used for HD (Fresenius and B. Braun), and the filter used for HD (p> 0.05). However, a significant difference was observed between the adequacy of dialysis and Eprex injection and patients’ time of dialysis (p <0.05).
Subcutaneous ESA (Eprex) injection and dialysis shift (being dialyzed in the morning) can have positive impact on dialysis adequacy. Patients should be educated on the facts that the type of device used for HD and the vascular access used has no significant effects on dialysis adequacy.
PMCID: PMC5016363  PMID: 27045416
dialysis; adequacy; vascular; access; device; hemodialysis; filter

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