Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)
Shi, Ming W.; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Schmidt, Thomas C.; Luger, Peter; Mebs, Stefan; Dittrich, Birger; Chen, Yu-Sheng; Bąk, Joanna M.; Jayatilaka, Dylan; Bond, Charles S.; Turner, Michael J.; Stewart, Scott G.; Spackman, Mark A.; Grabowsky, Simon; New J. Chem. 39 (2015) 1628–; doi:10.1039/C4NJ01503G

data_7054535
_publ_section_title
;
 Electrostatic complementarity in pseudoreceptor modeling based on drug
 molecule crystal structures: the case of loxistatin acid (E64c)
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1628
_journal_paper_doi               10.1039/C4NJ01503G
_journal_volume                  39
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C15 H26 N2 O5'
_chemical_formula_sum            'C15 H26 N2 O5'
_chemical_formula_weight         314.38
_chemical_name_common            'loxistatinic acid (E64c)'
_chemical_name_systematic
; 
[(+)-(2S,3S)-3-(1-[N-(3-methylbutyl)amino]-leucylcarbonyl)
oxirane-2-carboxylic acid]
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.36(3)
_cell_angle_beta                 78.98(3)
_cell_angle_gamma                74.71(3)
_cell_formula_units_Z            4
_cell_length_a                   10.036(2)
_cell_length_b                   11.838(2)
_cell_length_c                   15.884(3)
_cell_measurement_reflns_used    80246
_cell_measurement_temperature    12
_cell_measurement_theta_max      16.41
_cell_measurement_theta_min      1.68
_cell_volume                     1768.7(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker XPREP and SADABS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      12
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39360
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80246
_diffrn_reflns_theta_full        16.41
_diffrn_reflns_theta_max         16.41
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         9541
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.1099
_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^)+(0.0971P)^2^+7.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.2735
_reflns_number_gt                8764
_reflns_number_total             9541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01503g2.cif
_cod_data_source_block           e64c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7054535.cif.
;
_cod_original_sg_symbol_H-M      'p 1'
_cod_database_code               7054535