PLP-independent racemization: mechanistic and mutational studies of O-ureidoserine racemase (DcsC).
Ahn, Yeong-Chan; Fischer, Conrad; van Belkum, Marco J.; Vederas, John C.; Organic & biomolecular chemistry 16 (2018) 1126–1133; doi:10.1039/c7ob03013d

data_7156079
_publ_section_title
;
 PLP-independent racemization: mechanistic and mutational studies of
 O-ureidoserine racemase (DcsC).
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1126
_journal_page_last               1133
_journal_paper_doi               10.1039/c7ob03013d
_journal_volume                  16
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C13 H16 N2 O5'
_chemical_formula_sum            'C13 H16 N2 O5'
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'(1S)-1-phenylethyl (2R)-2-{[(carbamoylamino)oxy]methyl}oxirane-2-carboxylate'
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_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
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;
2017-11-30 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0492
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_diffrn_reflns_point_group_measured_fraction_full 0.834
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'Re-crystallisation from solvent: Benzene/EtOAc (3:1)'
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; 
 Flack x determined using 372 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   1.0(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1451P)^2^+0.5435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1582
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7156079--7156080.cif.'
_cod_original_cell_volume        688.6(3)
_cod_database_code               7156079
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.809
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_shelx_res_checksum              12970