Crystal structure ofN-{N-[N-acetyl-(S)-leucyl]-(S)-leucyl}norleucinal (ALLN), an inhibitor of proteasome
Czerwinski, Andrzej; Basava, Channa; Dauter, Miroslawa; Dauter, Zbigniew; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 254–; doi:10.1107/S2056989015002091

data_2019852
_publ_section_title
;
 Crystal structure ofN-{N-[N-acetyl-(S)-leucyl]-(S)-leucyl}norleucinal
 (ALLN), an inhibitor of proteasome
;
_journal_coeditor_code           GK2625
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              254
_journal_paper_doi               10.1107/S2056989015002091
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H37 N3 O4'
_chemical_formula_moiety         'C20 H37 N3 O4'
_chemical_formula_sum            'C20 H37 N3 O4'
_chemical_formula_weight         383.59
_chemical_name_systematic
<i>N</i>-{<i>N</i>-[<i>N</i>-Acetyl-(<i>S</i>)-leucyl]-(<i>S</i>)-leucyl}norleucinal
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.850(10)
_cell_length_b                   9.510(9)
_cell_length_c                   11.200(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.5
_cell_volume                     1151.5(19)
_computing_cell_refinement
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_data_collection       'sergui, SER-CAT APS beamline software'
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windwows (Farrugia, 2012) and PyMOL (DeLano, 2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXD (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'MAR300 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si111 double crystal'
_diffrn_radiation_source         'SER-CAT 22ID synchrotron beamline, APS, USA '
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4561
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski <i>et al.</i>,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4492
_reflns_number_total             4561
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2625sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1152(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2019852
_cod_database_fobs_code          2019852