© 2016 Elsevier Ltd All rights reserved. Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) represent an important source of information concerning drug-target interactions, providing atomic level insights into the physical chemistry of complex formation between macromolecules and ligands. Of the more than 115,000 entries extant in the Protein Data Bank (PDB) archive, ∼75% include at least one non-polymeric ligand. Ligand geometrical and stereochemical quality, the suitability of ligand models for in silico drug discovery and design, and the goodness-of-fit of ligand models to electron-density maps vary widely across the archive. We describe the proceedings and conclusions from the first Worldwide PDB/Cambridge Crystallographic Data Center/Drug Design Data Resource (wwPDB/CCDC/D3R) Ligand Validation Workshop held at the Research Collaboratory for Structural Bioinformatics at Rutgers University on July 30-31, 2015. Experts in protein crystallography from academe and industry came together with non-profit and for-profit software providers for crystallography and with experts in computational chemistry and data archiving to discuss and make recommendations on best practices, as framed by a series of questions central to structural studies of macromolecule-ligand complexes. What data concerning bound ligands should be archived in the PDB? How should the ligands be best represented? How should structural models of macromolecule-ligand complexes be validated? What supplementary information should accompany publications of structural studies of biological macromolecules? Consensus recommendations on best practices developed in response to each of these questions are provided, together with some details regarding implementation. Important issues addressed but not resolved at the workshop are also enumerated.

© 2015, The Author(s). A search for neutrinoless ββ decay processes accompanied with Majoron emission has been performed using data collected during Phase I of the GERmanium Detector Array (GERDA) experiment at the Laboratori Nazionali del Gran Sasso of INFN (Italy). Processes with spectral indices n = 1, 2, 3, 7 were searched for. No signals were found and lower limits of the order of 10²³ yr on their half-lives were derived, yielding substantially improved results compared to previous experiments with ⁷⁶Ge. A new result for the half-life of the neutrino-accompanied ββ decay of ⁷⁶Ge with significantly reduced uncertainties is also given, resulting in (Formula presented.) yr.

© 2016, The Author(s). Neutrinoless double electron capture is a process that, if detected, would give evidence of lepton number violation and the Majorana nature of neutrinos. A search for neutrinoless double electron capture of36Ar has been performed with germanium detectors installed in liquid argon using data from Phase I of the GERmanium Detector Array (Gerda) experiment at the Gran Sasso Laboratory of INFN, Italy. No signal was observed and an experimental lower limit on the half-life of the radiative neutrinoless double electron capture of36Ar was established: T1 / 2> 3.6 × 1021years at 90% CI.

© 2014, The Author(s). The GERmanium Detector Array (Gerda) experiment at the Gran Sasso underground laboratory (LNGS) of INFN is searching for neutrinoless double beta (0νββ) decay of ⁷⁶Ge. The signature of the signal is a monoenergetic peak at 2039 keV, the Qββ value of the decay. To avoid bias in the signal search, the present analysis does not consider all those events, that fall in a 40 keV wide region centered around Qββ. The main parameters needed for the 0νββ analysis are described. A background model was developed to describe the observed energy spectrum. The model contains several contributions, that are expected on the basis of material screening or that are established by the observation of characteristic structures in the energy spectrum. The model predicts a flat energy spectrum for the blinding window around Qββ with a background index ranging from 17.6 to 23.8 × 10⁻³ cts/(keV kg yr). A part of the data not considered before has been used to test if the predictions of the background model are consistent. The observed number of events in this energy region is consistent with the background model. The background at Qββ is dominated by close sources, mainly due to ⁴²K, ²¹⁴Bi, ²²⁸Th, ⁶⁰Co and α emitting isotopes from the ²²⁶Ra decay chain. The individual fractions depend on the assumed locations of the contaminants. It is shown, that after removal of the known γ peaks, the energy spectrum can be fitted in an energy range of 200 keV around Qββ with a constant background. This gives a background index consistent with the full model and uncertainties of the same size.

The Gerda collaboration is performing a search for neutrinoless double beta decay of76Ge with the eponymous detector. The experiment has been installed and commissioned at the Laboratori Nazionali del Gran Sasso and has started operation in November 2011. The design, construction and first operational results are described, along with detailed information from the R&D phase. © 2013 The Author(s).

©2017 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. Many extensions of the Standard Model of particle physics explain the dominance of matter over antimatter in our Universe by neutrinos being their own antiparticles. This would imply the existence of neutrinoless double-β decay, which is an extremely rare lepton-number-violating radioactive decay process whose detection requires the utmost background suppression. Among the programmes that aim to detect this decay, the GERDA Collaboration is searching for neutrinoless double-β decay of 76 Ge by operating bare detectors, made of germanium with an enriched 76 Ge fraction, in liquid argon. After having completed Phase I of data taking, we have recently launched Phase II. Here we report that in GERDA Phase II we have achieved a background level of approximately 10 â '3 counts keV â '1 kg â '1 yr â '1. This implies that the experiment is background-free, even when increasing the exposure up to design level. This is achieved by use of an active veto system, superior germanium detector energy resolution and improved background recognition of our new detectors. No signal of neutrinoless double-β decay was found when Phase I and Phase II data were combined, and we deduce a lower-limit half-life of 5.3 × 10 25 years at the 90 per cent confidence level. Our half-life sensitivity of 4.0 × 10 25 years is competitive with the best experiments that use a substantially larger isotope mass. The potential of an essentially background-free search for neutrinoless double-β decay will facilitate a larger germanium experiment with sensitivity levels that will bring us closer to clarifying whether neutrinos are their own antiparticles.

© 2013, The Author(s). The GERDA experiment located at the Laboratori Nazionali del Gran Sasso of INFN searches for neutrinoless double beta (0νββ) decay of76Ge using germanium diodes as source and detector. In Phase I of the experiment eight semi-coaxial and five BEGe type detectors have been deployed. The latter type is used in this field of research for the first time. All detectors are made from material with enriched76Ge fraction. The experimental sensitivity can be improved by analyzing the pulse shape of the detector signals with the aim to reject background events. This paper documents the algorithms developed before the data of Phase I were unblinded. The double escape peak (DEP) and Compton edge events of 2.615 MeV γ rays from 208Tl decays as well as two-neutrino double beta (2νββ) decays of76Ge are used as proxies for 0νββ decay. For BEGe detectors the chosen selection is based on a single pulse shape parameter. It accepts 0.92 ± 0.02 of signal-like events while about 80 % of the background events at Qββ= 2039 keV are rejected. For semi-coaxial detectors three analyses are developed. The one based on an artificial neural network is used for the search of 0νββ decay. It retains 90 % of DEP events and rejects about half of the events around Qββ. The 2νββ events have an efficiency of 0.85±0.02 and the one for 0νββ decays is estimated to be 0.90+0.05−0.09. A second analysis uses a likelihood approach trained on Compton edge events. The third approach uses two pulse shape parameters. The latter two methods confirm the classification of the neural network since about 90 % of the data events rejected by the neural network are also removed by both of them. In general, the selection efficiency extracted from DEP events agrees well with those determined from Compton edge events or from 2νββ decays.

© 2015, The Author(s). The GERmanium Detector Array (Gerda) at the Gran Sasso Underground Laboratory (LNGS) searches for the neutrinoless double beta decay (0νββ) of76Ge. Germanium detectors made of material with an enriched76Ge fraction act simultaneously as sources and detectors for this decay. During Phase I of theexperiment mainly refurbished semi-coaxial Ge detectors from former experiments were used. For the upcoming Phase II, 30 new76Ge enriched detectors of broad energy germanium (BEGe)-type were produced. A subgroup of these detectors has already been deployed in Gerda during Phase I. The present paper reviews the complete production chain of these BEGe detectors including isotopic enrichment, purification, crystal growth and diode production. The efforts in optimizing the mass yield and in minimizing the exposure of the76Ge enriched germanium to cosmic radiation during processing are described. Furthermore, characterization measurements in vacuum cryostats of the first subgroup of seven BEGe detectors and their long-term behavior in liquid argon are discussed. The detector performance fulfills the requirements needed for the physics goals of Gerda Phase II.

© 2015, The Author(s). An optimized digital shaping filter has been developed for the Gerda experiment which searches for neutrinoless double beta decay in $$^{76}$$⁷⁶Ge. The Gerda Phase I energy calibration data have been reprocessed and an average improvement of 0.3 keV in energy resolution (FWHM) corresponding to 10 % at the $$Q$$Q value for $$0\nu \beta \beta $$0νββ decay in $$^{76}$$⁷⁶Ge is obtained. This is possible thanks to the enhanced low-frequency noise rejection of this Zero Area Cusp (ZAC) signal shaping filter.