Substrate-Induced Covalent Assembly of a Chemzyme and Crystallographic Characterization of a Chemzyme-Substrate Complex
Gang Hu; Anil K. Gupta; Rui H. Huang; Munmun Mukherjee; William D. Wulff; Journal of the American Chemical Society 132 (2010) 14669–14675; doi:10.1021/ja1070224

data_4103320
_publ_contact_author_name        'William D. Wulff'
_publ_section_title
;
 Substrate-Induced Covalent Assembly of a Chemzyme and Crystallographic
 Characterization of a Chemzyme-Substrate Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14669
_journal_page_last               14675
_journal_paper_doi               10.1021/ja1070224
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C80 H64 B3 Cl4.5 N O9'
_chemical_formula_weight         1375.28
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.502(3)
_cell_length_b                   13.892(3)
_cell_length_c                   40.821(8)
_cell_measurement_temperature    173(2)
_cell_volume                     7657(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       '\w,and/f 0.5 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            92449
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2858
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         18535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2928
_reflns_number_gt                12954
_reflns_number_total             18535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1070224_si_001_1.cif
_cod_data_source_block           complex10b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C80 H64 B3 Cl4.50 N O9'
_cod_database_code               4103320