Allosteric cooperativity in ternary complexes with low symmetry.
Chai, Hongxin; Yang, Liu-Pan; Ke, Hua; Pang, Xin-Yu; Jiang, Wei; Chemical communications (Cambridge, England) 54 (2018) 7677–7680; doi:10.1039/c8cc04195d

data_7121849
_publ_section_title
;
 Allosteric cooperativity in ternary complexes with low symmetry.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7677
_journal_page_last               7680
_journal_paper_doi               10.1039/c8cc04195d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C66 H64 O12'
_chemical_formula_sum            'C66 H64 O12'
_chemical_formula_weight         1049.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                110.921(2)
_cell_angle_beta                 90.774(2)
_cell_angle_gamma                98.445(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3274(4)
_cell_length_b                   12.0859(5)
_cell_length_c                   12.4207(5)
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      59.06
_cell_measurement_theta_min      3.82
_cell_volume                     1290.40(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12607
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        59.098
_diffrn_reflns_theta_max         59.098
_diffrn_reflns_theta_min         3.820
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0648 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.9179. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0430P)^2^+0.5880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2974
_reflns_number_total             3701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04195d2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7121849--7121850.cif.'
_cod_original_cell_volume        1290.40(9)
_cod_database_code               7121849
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6B-C30B
 1.52 with sigma of 0.02
 O6A-C30A
 1.52 with sigma of 0.02
 C30B-C31B
 1.52 with sigma of 0.02
 C31B-C32B
 1.52 with sigma of 0.02
 C32B-C33B
 1.52 with sigma of 0.02
 C33A-C32A
 1.52 with sigma of 0.02
 C32A-C31A
 1.52 with sigma of 0.02
 C31A-C30A
 1.52 with sigma of 0.02
 O6B-C31B
 2.54 with sigma of 0.04
 C30B-C32B
 2.54 with sigma of 0.04
 C31B-C33B
 2.54 with sigma of 0.04
 O6A-C31A
 2.54 with sigma of 0.04
 C30A-C32A
 2.54 with sigma of 0.04
 C31A-C33A
 2.54 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) = Uanis(O6B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
4. Others
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(O6B)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(O6A)=FVAR(1)
 Fixed Sof: H18A(0.5) H18B(0.5) H19A(0.5) H19B(0.5) O5A(0.5) O5B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C21(H21), C22(H22), C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F)
;
_olex2_submission_special_instructions 'No special instructions were received'