Chemical Mutagenesis of an Emissive RNA Alphabet.
Rovira, Alexander R.; Fin, Andrea; Tor, Yitzhak; Journal of the American Chemical Society 137 (2015) 14602–14605; doi:10.1021/jacs.5b10420

data_4129773
_publ_section_title
;
 Chemical Mutagenesis of an Emissive RNA Alphabet.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14602
_journal_page_last               14605
_journal_paper_doi               10.1021/jacs.5b10420
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H12 N4 O5 S, 0.5(H2 O)'
_chemical_formula_sum            'C10 H13 N4 O5.5 S'
_chemical_formula_weight         309.30
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-01
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                81.369(7)
_cell_angle_beta                 82.830(6)
_cell_angle_gamma                72.019(7)
_cell_formula_units_Z            2
_cell_length_a                   4.8777(4)
_cell_length_b                   7.7049(8)
_cell_length_c                   17.0972(15)
_cell_measurement_reflns_used    4979
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.719
_cell_measurement_theta_min      2.623
_cell_volume                     602.14(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8102
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.318
_diffrn_reflns_theta_min         2.623
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.6048.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       Needle
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.073(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_full    0.646
_reflns_Friedel_fraction_max     0.641
_reflns_number_gt                3222
_reflns_number_total             3512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10420_si_002.cif
_cod_data_source_block           Tor106
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_modifier' value 'Light' was changed
to 'light' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_primary' value 'Yellow' was changed
to 'yellow' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C10 H13 N4 O5.50 S'
_cod_database_code               4129773
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.716
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1SB-H1SB = O1S-H1S = O1S-H1SA
 0.95 with sigma of 0.02
 H1S-H1SA
 1.45 with sigma of 0.02
 O1SB-H1S
 0.95 with sigma of 0.02
 H1S-H1SB
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) = Uanis(C1')
Uanis(O1SB) = Uanis(O1S)
4. Rigid body (RIGU) restrains
 O1', O1B, C2', C1', C1B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O1B)=Sof(H1B)=Sof(H2'A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(1)
 Sof(O1')=Sof(H1')=Sof(H2')=Sof(C1')=Sof(H1'A)=Sof(H1'B)=FVAR(1)
 Sof(O1SB)=Sof(H1SB)=1-FVAR(2)
 Sof(O1S)=Sof(H1SA)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3B), C4(H4C), C5(H5), C2'(H2'A), C2'(H2'), C3'(H3'B), C4'(H4'C),
 C5'(H5')
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1C), C1'(H1'A,H1'B), C1B(H1BA,H1BB)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3A), N3'(H3'A)
6.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N4'(H4'A,H4'B)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4), O3'(H3'), O4'(H4'), O1'(H1'), O1B(H1B)
;
_shelx_res_checksum              21840
_shelx_hkl_checksum              32003
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'