Charge-density study on cyclosporine A.
Johnas, S. K. J.; Dittrich, B.; Meents, A.; Messerschmidt, M.; Weckert, E. F.; Acta crystallographica. Section D, Biological crystallography 65 (2009) 284–293; doi:10.1107/S0907444908040602

data_2311622
_publ_contact_author
;
Johnas, Simone,
HASYLAB am DESY Notkestr. 85, D-22603 Hamburg, Germany,
and
Edgar Weckert,
HASYLAB am DESY Notkestr. 85, D-22603 Hamburg, Germany
;
_publ_section_title
;
 Charge-density study on cyclosporine A.
;
_journal_coeditor_code           DZ5137
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section D, Biological crystallography'
_journal_page_first              284
_journal_page_last               293
_journal_paper_doi               10.1107/S0907444908040602
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C62 H111 N11 O12, 0.754 (H2 O)'
_chemical_formula_sum            'C62 H112.5 N11 O12.75'
_chemical_formula_weight         1216.21
_chemical_melting_point          150
_chemical_name_common            'Cyclosporine A'
_chemical_name_systematic
;
(E)-14,17,26,32-tetrabutyl-5-ethyl-8-(1-hydroxy-2-methylhex-4-enyl)-
1,3,9,12,15,18,20,23,27-nonamethyl-11,29-dipropyl-
1,3,6,9,12,15,18,21,24,27,30-undecaazacyclodotriacontan-
2,4,7,10,13,16,19,22,25,28,31-undecaone
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4960(15)
_cell_length_b                   15.6450(14)
_cell_length_c                   35.653(3)
_cell_measurement_reflns_used    19564
_cell_measurement_temperature    5
_cell_measurement_theta_max      34.73
_cell_measurement_theta_min      10
_cell_volume                     6970.2(12)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      5
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type
;
Diffractometer X10SA beamline at the SLS
;
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           'monochromated synchrotron radiation'
_diffrn_radiation_wavelength     0.6261
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            246948
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         34.73
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.1590
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2654.2
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.6987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         40377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
     calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                40377
_reflns_number_total             40848
_reflns_threshold_expression     'F^2^ > 3\s F^2^'
_cod_data_source_file            dz5137sup1.cif
_cod_data_source_block           CYCLO
_cod_original_formula_sum        'C62 H112.50 N11 O12.75'
_cod_database_code               2311622