Stabilizing structures of cysteine-containing crystals with respect to variations of temperature and pressure by immobilizing amino acid side chains
Minkov, Vasily S.; Boldyreva, Elena V.; Drebushchak, Tatiana N.; Görbitz, Carl Henrik; CrystEngComm 14 (2012) 5943–; doi:10.1039/c2ce25241d

data_7208458
_publ_section_title
;
 Stabilizing structures of cysteine-containing crystals with respect to
 variations of temperature and pressure by immobilizing amino acid side
 chains
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5943
_journal_paper_doi               10.1039/c2ce25241d
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C5 H9 N O3 S'
_chemical_formula_sum            'C5 H9 N O3 S'
_chemical_formula_weight         163.20
_chemical_name_common            N-Acetyl-L-Cysteine
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.300(3)
_cell_angle_beta                 103.661(3)
_cell_angle_gamma                102.203(3)
_cell_formula_units_Z            1
_cell_length_a                   5.07618(15)
_cell_length_b                   5.8583(2)
_cell_length_c                   6.5043(2)
_cell_measurement_temperature    250(2)
_cell_volume                     181.091(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13845
_diffrn_reflns_theta_full        40.24
_diffrn_reflns_theta_max         40.24
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             86
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.84(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0444P)^2^+0.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                4283
_reflns_number_total             4561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25241d.txt
_cod_data_source_block           NAC_250K
_cod_database_code               7208458