Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro; The journal of physical chemistry letters  (2019) 6973–6982; doi:10.1021/acs.jpclett.9b02646

data_8000303
_publ_section_title
;
 Fast and Accurate Quantum Crystallography: From Small to Large, from
 Light to Heavy.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6973
_journal_page_last               6982
_journal_paper_doi               10.1021/acs.jpclett.9b02646
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C29 H42 N10 O12, 5(H2 O)'
_chemical_formula_sum            'C29 H52 N10 O17'
_chemical_formula_weight         812.7946
_chemical_name_common            'HUMAN PRION PEPTIDE, RESIDUES 170-175'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'molecular replacement'
_cell_angle_alpha                75.2340
_cell_angle_beta                 75.880
_cell_angle_gamma                78.8940
_cell_formula_units_Z            1
_cell_length_a                   14.0020
_cell_length_b                   4.8790
_cell_length_c                   15.1000
_cell_measurement_reflns_used    2680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      1.89
_cell_measurement_wavelength     0.8856
_cell_volume                     957.957
_computing_cell_refinement       'DENZO SCALEPACK'
_computing_data_collection       BOS
_computing_data_reduction        'DENZO SCALEPACK'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement
'Tonto 18.12.17 github v. 2b3dd9c (Capelli, 2014)'
_computing_structure_solution    PHASER
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD - ADSC QUANTUM 315'
_diffrn_measured_fraction_theta_full 0.8211
_diffrn_measured_fraction_theta_max 0.8211
_diffrn_measurement_device       'ALS BEAMLINE 8.2.2'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88560
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_Laue_measured_fraction_full 0.8211
_diffrn_reflns_Laue_measured_fraction_max 0.8211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3264
_diffrn_reflns_point_group_measured_fraction_full 0.41
_diffrn_reflns_point_group_measured_fraction_max 0.41
_diffrn_reflns_theta_full        31.359
_diffrn_reflns_theta_max         31.359
_diffrn_reflns_theta_min         1.887
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.5131
_refine_diff_density_min         -0.3951
_refine_diff_density_rms         0.0584
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_gt    3.1469
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    349
_refine_ls_number_parameters     624
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0522
_refine_ls_wR_factor_gt          0.0522
_reflns_Friedel_coverage         0
_reflns_Friedel_fraction_full    0
_reflns_Friedel_fraction_max     0
_reflns_number_gt                2642
_reflns_number_total             2680
_reflns_threshold_expression     'F>0 & F/u(F)>3.0 & |F_calc|>10^-3'
_cod_data_source_file            2OL9.cif
_cod_data_source_block           2OL9_HAR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        957.958
_cod_original_sg_symbol_Hall     'p 1'
_cod_original_sg_symbol_H-M      'p 1'
_cod_database_code               8000303
_refine_ls_coordinate_system     cartesian
_refine_ls_svd_threshold         0.1E-02