Two new cyclosporin folds observed in the structures of the immunosuppressant cyclosporin G and the formyl peptide receptor antagonist cyclosporin H at ultra-high resolution
Potter, Brian; Palmer, Rex A.; Withnall, Robert; Jenkins, Terence C.; Chowdhry, Babur Z.; Organic & Biomolecular Chemistry 1 (2003) 1466–; doi:10.1039/b210086j

data_7151366
_publ_section_title
;
 Two new cyclosporin folds observed in the structures of the
 immunosuppressant cyclosporin G and the formyl peptide receptor
 antagonist cyclosporin H at ultra-high resolution
;
_journal_issue                   9
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1466
_journal_paper_doi               10.1039/b210086j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C63 H113 O12 N11. 2.4H2O CH3OH'
_chemical_formula_sum            'C64 H121.8 N11 O15.4'
_chemical_formula_weight         1291.92
_chemical_melting_point          ?
_chemical_name_common            'cyclosporin G'
_chemical_name_systematic
;
cyclosporin G crystal form II ex MeOH and Mg (ClO4)2 LT
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                   12.4300(17)
_cell_length_b                   20.256(3)
_cell_length_c                   30.617(4)
_cell_measurement_reflns_used    119743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.7
_cell_volume                     7708.8(19)
_computing_cell_refinement       Denzo
_computing_data_collection
;
Collect Data collection and processing user interface:
Collect: Data collection software, R. Hooft, Nonius B.V.(1998)
;
_computing_data_reduction        Denzo
_computing_molecular_graphics    'WinGX (Farrugia, 1998)'
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-S (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            119743
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   SORTAV
_exptl_absorpt_process_details
;
SORTAV absorption correction software package: 
R.H. Blessing (1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.8(13)
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+2.3760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5480
_reflns_number_total             6702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210086j.txt
_cod_data_source_block           CsG_II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        7708.8(18)
_cod_original_formula_sum        'C64 H121.80 N11 O15.40'
_cod_database_code               7151366