Non-merohedral twinning: from minerals to proteins
Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine; Acta Crystallographica Section D Structural Biology 75 (2019) –; doi:10.1107/S2059798319010179

data_2108537
_publ_section_title
;
 Non-merohedral twinning: from minerals to proteins
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section D Structural Biology'
_journal_paper_doi               10.1107/S2059798319010179
_journal_volume                  75
_journal_year                    2019
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'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
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_diffrn_reflns_limit_l_min       -27
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_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.745209
_exptl_absorpt_correction_T_min  0.574640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/, 2012'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plates
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_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     980
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0738
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_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^)+(0.0298P)^2^+0.6338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                9556
_reflns_number_total             11325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rr5182sup1.cif
_cod_data_source_block           zrti_5_2
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2108537
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_cod_database_fobs_code 2108537