Computation meets experiment: identification of highly efficient fibrillating peptides
Sori, Lorenzo; Pizzi, Andrea; Bergamaschi, Greta; Gori, Alessandro; Gautieri, Alfonso; Demitri, Nicola; Soncini, Monica; Metrangolo, Pierangelo; CrystEngComm 25 (2023) 4503–4510; doi:10.1039/D3CE00495C

data_7246979
_publ_section_title
;
 Computation meets experiment: identification of highly efficient
 fibrillating peptides
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4503
_journal_page_last               4510
_journal_paper_doi               10.1039/D3CE00495C
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C29 H37 N5 O9, 0.50 (Na C2 O2 F3), 3 (H2 O)'
_chemical_formula_sum            'C30 H43 F1.5 N5 Na0.5 O13'
_chemical_formula_weight         721.69
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                81.39(3)
_cell_angle_beta                 79.74(3)
_cell_angle_gamma                78.24(3)
_cell_formula_units_Z            2
_cell_length_a                   9.475(2)
_cell_length_b                   11.269(2)
_cell_length_c                   17.688(4)
_cell_measurement_reflns_used    6260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.123
_cell_measurement_theta_min      1.028
_cell_volume                     1806.8(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86162
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         31.123
_diffrn_reflns_theta_min         1.028
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       'Thin needles'
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 6923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         30753
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2516
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                19891
_reflns_number_total             30753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00495c2.cif
_cod_data_source_block           GFTEF
_cod_depositor_comments
'Adding full bibliography for 7246978--7246981.cif.'
_cod_original_formula_sum        'C30 H43 F1.50 N5 Na0.50 O13'
_cod_database_code               7246979
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              46204
_shelx_hkl_checksum              55852