data_SASDDK3_MAIN # _sas_result.id 818 _sas_result.SASBDB_code SASDDK3 _sas_result.experimental_MW 35.100 _sas_result.experimental_MW_error . _sas_result.MW_standard 35.100 _sas_result.MW_standard_error . _sas_result.MW_Porod . _sas_result.MW_Porod_error . _sas_result.I0_from_PR . _sas_result.I0_from_PR_error . _sas_result.I0_from_Guinier 1269.6200000000 _sas_result.I0_from_Guinier_error 2.2500000000 _sas_result.Rg_from_PR . _sas_result.Rg_from_PR_error . _sas_result.Rg_from_Guinier 2.360 _sas_result.Rg_from_Guinier_error 0.100 _sas_result.D_max . _sas_result.Porod_volume . _sas_result.Porod_volume_error . _sas_result.estimated_volume . _sas_result.estimated_volume_error . _sas_result.estimated_volume_method . _sas_result.Guinier_point_min 56 _sas_result.Guinier_point_max 241 _sas_result.type_of_curve single_conc _sas_result.standard . _sas_result.Dmax_error . _sas_result.comments "In addition to the SAXS profile displayed above, two lipase B unfolding series in the presence of DTT spanning 0 M to 6 M guanidine hydrochloride are included in the full entry zip archive." # _sas_scan.title "Candida antarctica lipase B - with guanidine-HCl unfolding series, in the presence of dithiothreitol" _sas_scan.detc_id 4 _sas_scan.id 818 _sas_scan.measurement_date 2013-07-29 _sas_scan.storage_temperature 10.0 _sas_scan.cell_temperature 10.0 _sas_scan.exposure_time 0.030 _sas_scan.number_of_frames 29 _sas_scan.unit 1/nm _sas_scan.qmin 0.0536 _sas_scan.qmax 3.4909 _sas_scan.sample_id 778 _sas_scan.result_id 818 _sas_scan.beam_id 6 # _sas_beam.id 6 _sas_beam.instrument_name "PETRA III EMBL P12" _sas_beam.instrument_city Hamburg _sas_beam.instrument_country Germany _sas_beam.shape . _sas_beam.type_of_source "X-ray synchrotron" _sas_beam.radiation_wavelength 0.124000 _sas_beam.dist_spec_to_detc 3.10000 # _sas_detc.id 4 _sas_detc.name "Pilatus 2M" _sas_detc.type . _sas_detc.pixsize_x . # _sas_sample.id 778 _sas_sample.name "Candida antarctica lipase B - with guanidine-HCl unfolding series, in the presence of dithiothreitol" _sas_sample.ext_coefficient . _sas_sample.contrast . _sas_sample.specific_vol . _sas_sample.purity_method . _sas_sample.dry_vol . _sas_sample.sample_MW . _sas_sample.specimen_concentration 4.65 _sas_sample.concentration_method . _sas_sample.entity_id 968 # _sas_buffer.id 473 _sas_buffer.name "100 mM NaCl, 20 mM Na2HPO4, 10 mM DTT" _sas_buffer.concentration . _sas_buffer.unit . _sas_buffer.pK . _sas_buffer.pH 6.000 _sas_buffer.comment . _sas_buffer.composition . _sas_buffer.sample_id 778 # _entity.id 968 _entity.type protein _entity.pdbx_description "Lipase B from Pseudozyma antarctica" _entity.formula_weight 33.022 _entity.pdbx_number_of_molecules . # _entity_name_com.entity_id 968 _entity_name_com.name "lipase B" # _entity_poly.entity_id 968 _entity_poly.pdbx_seq_one_letter_code ;LPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSFDSNWIPLSTQLGYTPCWISPPPFMLNDTQVNT EYMVNAITALYAGSGNNKLPVLTWSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALAVSAPSVWQQTTG SALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSPLDSSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSA LRSTTGQARSADYGITDCNPLPANDLTPEQKVAAAALLAPAAAAIVAGPKQNCEPDLMPYARPFAVGKRTCSGIVTP ; # _entity_src_gen.entity_id 968 _entity_src_gen.gene_src_common_name "Pseudozyma antarctica (Candida antarctica)" # _struct_ref.id 1 _struct_ref.entity_id 968 _struct_ref.db_name UniProt _struct_ref.db_code P41365 _struct_ref.details http://www.uniprot.org/uniprot/P41365 # _citation.id 345 _citation.title "Machine Learning Methods for X-Ray Scattering Data Analysis from Biomacromolecular Solutions." _citation.year "2018 Jun 5" _citation.pdbx_database_id_DOI 10.1016/j.bpj.2018.04.018 _citation.pdbx_database_id_PubMed 29874600 _citation.journal_abbrev "Biophys J" _citation.journal_volume 114 _citation.journal_issue 11 _citation.page_first 2485 _citation.page_last 2492 # loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name 345 1 "Franke D" 345 2 "Jeffries CM" # _pdbx_contact_author.id 14 _pdbx_contact_author.name_first "Cy M" _pdbx_contact_author.name_last Jeffries _pdbx_contact_author.role . _pdbx_contact_author.address_1 EMBL-Hamburg _pdbx_contact_author.address_2 "European Molecular Biology Laboratory (EMBL) - Hamburg outstation" _pdbx_contact_author.address_3 "Notkestraße 85, Geb. 25A, 22607 Hamburg, Deutschland, Germany" # loop_ _sas_scan_intensity.id _sas_scan_intensity.momentum_transfer _sas_scan_intensity.intensity _sas_scan_intensity.intensity_su_counting _sas_scan_intensity.scan_id 1 5.355860E-02 1.254409E+03 9.997849E+01 818 2 5.555710E-02 1.393770E+03 8.217484E+01 818 3 5.755550E-02 1.386417E+03 6.657022E+01 818 4 5.955390E-02 1.407505E+03 5.985671E+01 818 5 6.155240E-02 1.372422E+03 5.294600E+01 818 6 6.355080E-02 1.451821E+03 4.494170E+01 818 7 6.554920E-02 1.422529E+03 4.322191E+01 818 8 6.754770E-02 1.216616E+03 3.956385E+01 818 9 6.954610E-02 1.295170E+03 3.999555E+01 818 10 7.154450E-02 1.371381E+03 3.698935E+01 818 11 7.354300E-02 1.372637E+03 3.573301E+01 818 12 7.554140E-02 1.297042E+03 3.472716E+01 818 13 7.753980E-02 1.346117E+03 3.262482E+01 818 14 7.953830E-02 1.295296E+03 3.189428E+01 818 15 8.153670E-02 1.320797E+03 3.017742E+01 818 16 8.353510E-02 1.309686E+03 2.932903E+01 818 17 8.553360E-02 1.298186E+03 2.877422E+01 818 18 8.753200E-02 1.311414E+03 2.735944E+01 818 19 8.953040E-02 1.296217E+03 2.689497E+01 818 20 9.152890E-02 1.345439E+03 2.593110E+01 818 21 9.352730E-02 1.331758E+03 2.588568E+01 818 22 9.552570E-02 1.308838E+03 2.481320E+01 818 23 9.752420E-02 1.301361E+03 2.379523E+01 818 24 9.952260E-02 1.274283E+03 2.394131E+01 818 25 1.015210E-01 1.274311E+03 2.277099E+01 818 26 1.035190E-01 1.271367E+03 2.315901E+01 818 27 1.055180E-01 1.261345E+03 2.212791E+01 818 28 1.075160E-01 1.301423E+03 2.167320E+01 818 29 1.095150E-01 1.281225E+03 2.184778E+01 818 30 1.115130E-01 1.249638E+03 2.074479E+01 818 31 1.135120E-01 1.289655E+03 2.090063E+01 818 32 1.155100E-01 1.258968E+03 1.993580E+01 818 33 1.175080E-01 1.272961E+03 2.001014E+01 818 34 1.195070E-01 1.288256E+03 2.015922E+01 818 35 1.215050E-01 1.287512E+03 1.930530E+01 818 36 1.235040E-01 1.254647E+03 1.949584E+01 818 37 1.255020E-01 1.279064E+03 1.877092E+01 818 38 1.275010E-01 1.250445E+03 1.889380E+01 818 39 1.294990E-01 1.288431E+03 1.865317E+01 818 40 1.314980E-01 1.263637E+03 1.794463E+01 818 41 1.334960E-01 1.258152E+03 1.792365E+01 818 42 1.354940E-01 1.280821E+03 1.791336E+01 818 43 1.374930E-01 1.220209E+03 1.760642E+01 818 44 1.394910E-01 1.242140E+03 1.723601E+01 818 45 1.414900E-01 1.254117E+03 1.704313E+01 818 46 1.434880E-01 1.212253E+03 1.704741E+01 818 47 1.454870E-01 1.243838E+03 1.677197E+01 818 48 1.474850E-01 1.258563E+03 1.690662E+01 818 49 1.494830E-01 1.253041E+03 1.628671E+01 818 50 1.514820E-01 1.255118E+03 1.652091E+01 818 51 1.534800E-01 1.231528E+03 1.624794E+01 818 52 1.554790E-01 1.245688E+03 1.590003E+01 818 53 1.574770E-01 1.237456E+03 1.616041E+01 818 54 1.594760E-01 1.238371E+03 1.548008E+01 818 55 1.614740E-01 1.264368E+03 1.596817E+01 818 56 1.634720E-01 1.233455E+03 1.555850E+01 818 57 1.654710E-01 1.241755E+03 1.521522E+01 818 58 1.674690E-01 1.192759E+03 1.527801E+01 818 59 1.694680E-01 1.209194E+03 1.493494E+01 818 60 1.714660E-01 1.218438E+03 1.518785E+01 818 61 1.734650E-01 1.228997E+03 1.477530E+01 818 62 1.754630E-01 1.216076E+03 1.470642E+01 818 63 1.774610E-01 1.212712E+03 1.480710E+01 818 64 1.794600E-01 1.211541E+03 1.449877E+01 818 65 1.814580E-01 1.206629E+03 1.444909E+01 818 66 1.834570E-01 1.224716E+03 1.430480E+01 818 67 1.854550E-01 1.205636E+03 1.424588E+01 818 68 1.874540E-01 1.208643E+03 1.439533E+01 818 69 1.894520E-01 1.180064E+03 1.423617E+01 818 70 1.914510E-01 1.171383E+03 1.428134E+01 818 71 1.934490E-01 1.219226E+03 1.433216E+01 818 72 1.954470E-01 1.193632E+03 1.457217E+01 818 73 1.974460E-01 1.195024E+03 1.449278E+01 818 74 1.994440E-01 1.164995E+03 1.427448E+01 818 75 2.014430E-01 1.174088E+03 1.433661E+01 818 76 2.034410E-01 1.196664E+03 1.432581E+01 818 77 2.054400E-01 1.190878E+03 1.444802E+01 818 78 2.074380E-01 1.149230E+03 1.420566E+01 818 79 2.094360E-01 1.151040E+03 1.421100E+01 818 80 2.114350E-01 1.163442E+03 1.431111E+01 818 81 2.134330E-01 1.157286E+03 1.444991E+01 818 82 2.154320E-01 1.173823E+03 1.485769E+01 818 83 2.174300E-01 1.160517E+03 1.436682E+01 818 84 2.194290E-01 1.177412E+03 1.509503E+01 818 85 2.214270E-01 1.170850E+03 1.506715E+01 818 86 2.234250E-01 1.154144E+03 1.525446E+01 818 87 2.254240E-01 1.158320E+03 1.498863E+01 818 88 2.274220E-01 1.166211E+03 1.497004E+01 818 89 2.294210E-01 1.167249E+03 1.541089E+01 818 90 2.314190E-01 1.176228E+03 1.530432E+01 818 91 2.334180E-01 1.178613E+03 1.526346E+01 818 92 2.354160E-01 1.156337E+03 1.525642E+01 818 93 2.374140E-01 1.113085E+03 1.526218E+01 818 94 2.394130E-01 1.117064E+03 1.542860E+01 818 95 2.414110E-01 1.145501E+03 1.514492E+01 818 96 2.434100E-01 1.124877E+03 1.549405E+01 818 97 2.454080E-01 1.130996E+03 1.540894E+01 818 98 2.474070E-01 1.119222E+03 1.496506E+01 818 99 2.494050E-01 1.135016E+03 1.477122E+01 818 100 2.514040E-01 1.149283E+03 1.436069E+01 818 101 2.534020E-01 1.139131E+03 1.467546E+01 818 102 2.554000E-01 1.142766E+03 1.427875E+01 818 103 2.573990E-01 1.119847E+03 1.439822E+01 818 104 2.593970E-01 1.124785E+03 1.423622E+01 818 105 2.613960E-01 1.117735E+03 1.402642E+01 818 106 2.633940E-01 1.115770E+03 1.430181E+01 818 107 2.653930E-01 1.104726E+03 1.376028E+01 818 108 2.673910E-01 1.090551E+03 1.371421E+01 818 109 2.693890E-01 1.088399E+03 1.384935E+01 818 110 2.713880E-01 1.106020E+03 1.368039E+01 818 111 2.733860E-01 1.097527E+03 1.381947E+01 818 112 2.753850E-01 1.094571E+03 1.346236E+01 818 113 2.773830E-01 1.086256E+03 1.345003E+01 818 114 2.793820E-01 1.116662E+03 1.355553E+01 818 115 2.813800E-01 1.121303E+03 1.356033E+01 818 116 2.833780E-01 1.091847E+03 1.357561E+01 818 117 2.853770E-01 1.076064E+03 1.297900E+01 818 118 2.873750E-01 1.088252E+03 1.335053E+01 818 119 2.893740E-01 1.074119E+03 1.309603E+01 818 120 2.913720E-01 1.069238E+03 1.321680E+01 818 121 2.933710E-01 1.086911E+03 1.321945E+01 818 122 2.953690E-01 1.077418E+03 1.294925E+01 818 123 2.973670E-01 1.073383E+03 1.309252E+01 818 124 2.993660E-01 1.105742E+03 1.303640E+01 818 125 3.013640E-01 1.065575E+03 1.294172E+01 818 126 3.033630E-01 1.087569E+03 1.290663E+01 818 127 3.053610E-01 1.071736E+03 1.273494E+01 818 128 3.073600E-01 1.076180E+03 1.298329E+01 818 129 3.093580E-01 1.045314E+03 1.260403E+01 818 130 3.113570E-01 1.047872E+03 1.260797E+01 818 131 3.133550E-01 1.045405E+03 1.267422E+01 818 132 3.153530E-01 1.056596E+03 1.267546E+01 818 133 3.173520E-01 1.056372E+03 1.249459E+01 818 134 3.193500E-01 1.037435E+03 1.231976E+01 818 135 3.213490E-01 1.038188E+03 1.241749E+01 818 136 3.233470E-01 1.028527E+03 1.244155E+01 818 137 3.253460E-01 1.014215E+03 1.225939E+01 818 138 3.273440E-01 1.020023E+03 1.230114E+01 818 139 3.293420E-01 1.016008E+03 1.218299E+01 818 140 3.313410E-01 1.010784E+03 1.221993E+01 818 141 3.333390E-01 1.021102E+03 1.234535E+01 818 142 3.353380E-01 1.024511E+03 1.193565E+01 818 143 3.373360E-01 1.034936E+03 1.226390E+01 818 144 3.393350E-01 1.031857E+03 1.201375E+01 818 145 3.413330E-01 1.027341E+03 1.213137E+01 818 146 3.433310E-01 1.005992E+03 1.190378E+01 818 147 3.453300E-01 1.022105E+03 1.191134E+01 818 148 3.473280E-01 1.010425E+03 1.189381E+01 818 149 3.493270E-01 1.009127E+03 1.186983E+01 818 150 3.513250E-01 1.009215E+03 1.191006E+01 818 151 3.533240E-01 1.001192E+03 1.157592E+01 818 152 3.553220E-01 1.005973E+03 1.188689E+01 818 153 3.573200E-01 9.791735E+02 1.173461E+01 818 154 3.593190E-01 9.907546E+02 1.174314E+01 818 155 3.613170E-01 9.878555E+02 1.168607E+01 818 156 3.633160E-01 9.948303E+02 1.184294E+01 818 157 3.653140E-01 1.006592E+03 1.204993E+01 818 158 3.673130E-01 9.842254E+02 1.200682E+01 818 159 3.693110E-01 9.711744E+02 1.201313E+01 818 160 3.713090E-01 9.598469E+02 1.203255E+01 818 161 3.733080E-01 9.544254E+02 1.209694E+01 818 162 3.753060E-01 9.762065E+02 1.207186E+01 818 163 3.773050E-01 9.831645E+02 1.178416E+01 818 164 3.793030E-01 9.814366E+02 1.178112E+01 818 165 3.813020E-01 9.572159E+02 1.165356E+01 818 166 3.833000E-01 9.543800E+02 1.175461E+01 818 167 3.852990E-01 9.589899E+02 1.161695E+01 818 168 3.872970E-01 9.493419E+02 1.134599E+01 818 169 3.892950E-01 9.569761E+02 1.153526E+01 818 170 3.912940E-01 9.323886E+02 1.131331E+01 818 171 3.932920E-01 9.400553E+02 1.141430E+01 818 172 3.952910E-01 9.223316E+02 1.118030E+01 818 173 3.972890E-01 9.419394E+02 1.131732E+01 818 174 3.992880E-01 9.328966E+02 1.133578E+01 818 175 4.012860E-01 9.239140E+02 1.103356E+01 818 176 4.032840E-01 9.268671E+02 1.107775E+01 818 177 4.052830E-01 9.339875E+02 1.098622E+01 818 178 4.072810E-01 9.322822E+02 1.114999E+01 818 179 4.092800E-01 9.173058E+02 1.102058E+01 818 180 4.112780E-01 9.143961E+02 1.076571E+01 818 181 4.132770E-01 9.212671E+02 1.082563E+01 818 182 4.152750E-01 9.203931E+02 1.074717E+01 818 183 4.172730E-01 9.121426E+02 1.080913E+01 818 184 4.192720E-01 9.115301E+02 1.075364E+01 818 185 4.212700E-01 9.088039E+02 1.056000E+01 818 186 4.232690E-01 9.061488E+02 1.067734E+01 818 187 4.252670E-01 8.786456E+02 1.041439E+01 818 188 4.272660E-01 8.902645E+02 1.057777E+01 818 189 4.292640E-01 8.996151E+02 1.033207E+01 818 190 4.312620E-01 8.959551E+02 1.041872E+01 818 191 4.332610E-01 8.844340E+02 1.052646E+01 818 192 4.352590E-01 8.961409E+02 1.034018E+01 818 193 4.372580E-01 8.888075E+02 1.031441E+01 818 194 4.392560E-01 8.848273E+02 1.027388E+01 818 195 4.412550E-01 8.917824E+02 1.032908E+01 818 196 4.432530E-01 8.831484E+02 1.047844E+01 818 197 4.452520E-01 8.770024E+02 1.020137E+01 818 198 4.472500E-01 8.585660E+02 1.028908E+01 818 199 4.492480E-01 8.534834E+02 1.002050E+01 818 200 4.512470E-01 8.659690E+02 1.019722E+01 818 201 4.532450E-01 8.480690E+02 1.013714E+01 818 202 4.552440E-01 8.598566E+02 1.006187E+01 818 203 4.572420E-01 8.703222E+02 1.017576E+01 818 204 4.592410E-01 8.649925E+02 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