L-Methionyl-L-tyrosine monohydrate
Babu, Sainath; Claville, Michelle O.; Fronczek, Frank R.; Uppu, Rao M.; IUCrData 8 (2023) x230551–; doi:10.1107/S2414314623005515

data_1569406
_publ_section_title
;
 L-Methionyl-L-tyrosine monohydrate
;
_journal_coeditor_code           HB4434
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x230551
_journal_paper_doi               10.1107/S2414314623005515
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C14 H20 N2 O4 S, H2 O'
_chemical_formula_moiety         'C14 H20 N2 O4 S, H2 O'
_chemical_formula_sum            'C14 H22 N2 O5 S'
_chemical_formula_weight         330.39
_chemical_name_common            'L-Methionyl L-tyrosine monohydrate'
_chemical_name_systematic
;
L-Methionyl-L-tyrosine monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4826(3)
_cell_length_b                   12.4971(7)
_cell_length_c                   23.5451(13)
_cell_measurement_reflns_used    7969
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      69.41
_cell_measurement_theta_min      3.75
_cell_volume                     1613.23(15)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14990
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         69.440
_diffrn_reflns_theta_min         4.005
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       lath
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1154 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.031(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.2455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                2854
_reflns_number_total             3002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4434.cif
_cod_data_source_block           I
_cod_database_code               1569406
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              33848
_shelx_res_checksum              48749