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Title: Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers (CXIDB ID 23)

Diffraction patterns from thermolysin microcrystals and one dark run, collected in December 2011. This data was used for metrology calibration and general cctbx.xfel development.
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Report Number(s):
DOE Contract Number:
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Research Org(s):
Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); Lawrence Berkeley National Lab
Sponsoring Org:
Lawrence Berkeley National Lab
Resource Relation:
Related Information: Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers, Hattne et al. Nat. Methods, 2014,
Bacillus stearothermophilus; X-ray Free-electorn Lasers; Serial Femtosecond Crystallography; CXI; LCLS
OSTI Identifier:
  1. The Coherent X-ray Imaging Data Bank (CXIDB) is a new database which offers scientists from all over the world a unique opportunity to access data from Coherent X-ray Imaging (CXI) experiments. The main goal of the Coherent X-ray Imaging Data Bank is to create an open repository for CXI experimental data. CXIDB is dedicated to further the goal of making data from Coherent X-ray Imaging (CXI) experiments available to all, as well as archiving it. The website also serves as the reference for the CXI file format, in which most of the experimental data on the database is stored in.
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  1. Helium isotope and stable isotope data from the El Tatio, Tinginguirica, Chillan, and Tolhuaca geothermal systems, Chile. Data from this submission are discussed in: Dobson, P.F., Kennedy, B.M., Reich, M., Sanchez, P., and Morata, D. (2013) Effects of volcanism, crustal thickness, and large scale faultingmore » on the He isotope signatures of geothermal systems in Chile. Proceedings, 38th Workshop on Geothermal Reservoir Engineering, Stanford University, Feb. 11-13, 2013 « less
  2. This data was collected as part of the same experiment as the data deposited in [ID16](id-16.html). Experiment details are given in [Loh, N.D. et al.](
  3. Carbon stocks and density fractions from soil pits used to characterize soils of the Blodgett warming experiment as well as gas well CO2, 13C, and 14C data from experimental plots. The experiment consisted of 3 control and heated plot pairs. The heated plots are warmedmore » +4°C above the control from 10 to 100 cm. « less
  4. This dataset is a derivative product of raw meteorological data collected at Barro Colorado Island, Panama (see acknowledgements below). This dataset contains the following: 1) a seven-year record (2008-2014) of meteorological observations from BCI that is in a comma delimited text format, 2) an R-scriptmore » that converts the observed meteorology into an hdf5 format that can be read by the ED2 model, 3) two decades of meteorological drivers in hdf5 format that are based on the 7-year record of observations and include a synthetic 2-yr El Nino drought, 4) a ReadMe.txt file that explains how the data in the hdf5 meteorological drivers correspond to the observations. The raw meteorological data were further QC'd as part of the NGEE-Tropics project to derive item 1 above. The R-script makes the appropriate unit conversions for all observed meteorological variables to be compatible with the ED2 model. The R-script also converts RH into specific humidity, splits total shortwave radiation into its 4-stream parts, and calculates longwave radiation from air temperature and RH. The synthetic El Nino drought is based on selected months from the observed meteorology where in each, precipitation (only) of the selected months was modified to reflect the precipitation patterns of the 1982/83 El Nino observed at BCI. « less
  5. This data characterizes binding of Zn2+ and Gd3+ to engineered nanosheets at 40C and in a brine solution. The engineered nanosheets are composed of surface-layer (S-layer) proteins which form 2 D crystalline sheets and display Zn2+- or Gd3+-binding domains on these sheets. Their ability tomore » bind Zn2+ is compared to S-layer nanosheets that do not contain Zn2+-binding domains. We found that the purification method of these nanosheets was a critical determinant of their function and thus have provided data on the binding from two different purification methods. A key distinction of this dataset from other datasets is that the engineered nanosheets were expressed and purified from E. coli grown at 37C as described in (Kinns, 2010; Howorka, 2000), Kinns, H., et al. Identifying assembly-inhibiting and assembly-tolerant sites in the SbsB S-layer protein from Geobacillus stearothermophilus. Journal of Molecular Biology, 2010. 395(4): p. 742-753. Howorka, S., et al. Surface-accessible residues in the monomeric and assembled forms of a bacterial surface layer protein. Journal of Biological Chemistry, 2000. 275(48): p. 37876-37886. « less