The X-ray diffraction data collection for the ALAA crystal at room temperature and the assignment of the crystallographic axes of the bulk single crystals were completed using a four-circle diffractometer equipped with a hybrid pixel detector (Rigaku AFC10 with PILATUS200K; graphite-monochromated MoKα radiation). The intensity data were analysed with the CrystalStructure crystallographic software packages (Molecular Structure Corp. and Rigaku Corp.). The final refinements were done with anisotropic atomic displacement parameters for the non-hydrogen atoms and with a fixed C-H bond length of 0.95 Å for the hydrogen atoms.
Pilatus200k
Manufactured by Rigaku
Sourced in Japan
The PILATUS200K is a high-performance X-ray detector designed for a wide range of applications in materials science, structural biology, and other research fields. It features a large active area, high dynamic range, and fast readout speed, enabling efficient data collection and high-resolution imaging.
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6 protocols using pilatus200k
1
X-ray Diffraction Analysis of ALAA Crystals
2
X-Ray Diffraction Analysis of Crystalline Compounds
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X-ray
diffraction data
of the single crystals of1 –14 were
recorded at 298(2) K in air on a Rigaku Pilatus 200 K diffractometer
using graphite-monochromatic Mo Kα (λ = 0.71073 Å).
All absorption corrections were performed by using the multiscan program
and the structures were solved by direct method and refined by full-matrix
least-squares techniques on F2 with SHELXTL-2014
program package of crystallographic software.48 (link) Nonhydrogen atoms were refined anisotropically. The hydrogen atoms
in mptz were generated geometrically and refined isotropically. The
hydrogen atoms in water molecules were located in the idealized positions
and refined with O−H distances restrained to a target value
of 0.85 Å, the H–H distance to 1.34 Å, and Uiso (H) = 1.5 Ueq (O). Crystallographic parameters and structure refinement details
for1 –14 are summarized in Table 1 (1 –3 ) and Table S1 (4 –14 ), and the selected bond distances are given
inTable S3 (in the SI). The entries of
CCDC1530985 –1530987 , 1559748 –1559753 , and 1560044 –1560048 contain the supplementary crystallographic data for 1 –14 (Table 2 ).
diffraction data
of the single crystals of
recorded at 298(2) K in air on a Rigaku Pilatus 200 K diffractometer
using graphite-monochromatic Mo Kα (λ = 0.71073 Å).
All absorption corrections were performed by using the multiscan program
and the structures were solved by direct method and refined by full-matrix
least-squares techniques on F2 with SHELXTL-2014
program package of crystallographic software.48 (link) Nonhydrogen atoms were refined anisotropically. The hydrogen atoms
in mptz were generated geometrically and refined isotropically. The
hydrogen atoms in water molecules were located in the idealized positions
and refined with O−H distances restrained to a target value
of 0.85 Å, the H–H distance to 1.34 Å, and Uiso (H) = 1.5 Ueq (O). Crystallographic parameters and structure refinement details
for
in
CCDC
3
Single-Crystal X-ray Diffraction Analysis
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Single-crystal X-ray diffraction data were collected at 160(1) K on a Rigaku OD XtaLAB Synergy, Dualflex Pilatus 200K diffractormeter (compound 1 ) and Rigaku OD SuperNova/Atlas area-detector diffractometer (compound 2 ). For both cases, a single wavelength X-ray source (Cu Kα radiation: λ = 1.54184 Å) from a microfocus sealed X-ray tube and an Oxford liquid-nitrogen Cryostream cooler were used. The selected suitable single crystal was mounted by using polybutene oil on a flexible loop fixed on a goniometer head and immediately transferred to the diffractometer. Prior to the experiment, data collection, data reduction, and analytical absorption correction [65 (link)] were performed with the program suite CrysAlisPro (CrysAlisPro (version 1.171.40.68a), Rigaku Oxford Diffraction Ltd., Yarnton, Oxfordshire, England, 2019). By using Olex2 [66 (link)], the structure was solved with the SHELXT [67 (link)] small molecule structure solution program and refined with the SHELXL2018/3 program package [68 (link)] by full-matrix least-squares minimization on F2. PLATON [69 (link)] was used to check the result of the X-ray analysis.
4
Structural Determination via X-ray Diffraction
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The crystallographic data and experimental details are summarized in Table S1.† X-ray diffraction data were collected from single crystals at room temperature using graphite-monochromated Mo Kα radiation (λ = 0.7107 Å) and a four-circle diffractometer equipped with a two-dimensional detector [hybrid pixel detector (Rigaku AFC10 with PILATUS200K)]. CrystalStructure crystallographic software packages [Molecular Structure Corp. (MSC; Woodlands, TX) and Rigaku Corp. (Tokyo)] were used for the direct method and for the refinement of the structures. Final refinements of the nonhydrogen atoms were performed with anisotropic thermal factors. The hydrogen-bonded hydrogen atoms were found by differential Fourier synthesis and were refined isotropically; the remaining hydrogen atoms were calculated in their ideal geometrical positions.
5
Structural Characterization of 14-3-3σ Bound to Ataxin pS776
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The pS776 peptide was dissolved at 10 mM in buffer containing 20 mM Hepes pH 7.4, 2 mM MgCl2 and 2 mM DTT. 14-3-3σΔC, at 377 μM (10 mg/mL), was mixed in the same buffer with the Ataxin pS776 peptide at a 1:2 molar stoichiometry and incubated overnight at 4 °C. Crystals were then obtained by hanging drop vapor diffusion in EasyXtal plates (Qiagen) by screening an in-house grid of crystallisation solutions containing 0.095 M Hepes (pH 7.1, 7.3, 7.5, 7.7), 0.19 M CaCl2, 5% glycerol, 24–29% PEG 400. Crystals were directly flash-frozen in liquid nitrogen. Diffraction data were collected using an in-house MicroMax-003 sealed tube X-ray generator and Pilatus 200 K detector (Rigaku). Data were indexed an integrated using XDS,63 (link) and then scaled using AIMLESS.64 (link), 65 (link) The structure was then solved by molecular replacement using Phaser.66 (link), 67 (link) Phenix.refine67 (link), 68 (link) and Coot69 (link) were used in alternating cycles of automatic and manual structure refinement. Figures were prepared using PyMOL.70
6
Single-Crystal X-Ray Diffraction Analysis
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The single-crystal data were collected at 20 °C using a Rigaku XtaLAB diffractometer with a MicroMax-007 HF rotated anode X-ray source and Pilatus 200 K surface detector (Rigaku Corporation, Tokyo, Japan). The CrysA-lisPro software (Rigaku Corporation) was used for the collection, integration, and analysis of the obtained data. The crystal structure was solved by direct methods using the SHELXS-97 program and refined using the SHELXL-97 program [21] (link).
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