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- PDB-2fbw: Avian respiratory complex II with carboxin bound -

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Basic information

Entry
Database: PDB / ID: 2fbw
TitleAvian respiratory complex II with carboxin bound
Components
  • (Succinate dehydrogenase [ubiquinone] ...) x 3
  • Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
KeywordsOXIDOREDUCTASE / COMPLEX II / MEMBRANE PROTEIN / HEME PROTEIN / IRON SULFUR PROTEIN / CYTOCHROME B / REDOX ENZYME / RESPIRATORY CHAIN / OXALOACETATE NITROPROPIONATE UBIQUINONE
Function / homology
Function and homology information


Citric acid cycle (TCA cycle) / The tricarboxylic acid cycle / succinate metabolic process / succinate dehydrogenase activity / TIM22 mitochondrial import inner membrane insertion complex / : / mitochondrial electron transport, succinate to ubiquinone / succinate dehydrogenase / succinate dehydrogenase (quinone) activity / protein insertion into mitochondrial inner membrane ...Citric acid cycle (TCA cycle) / The tricarboxylic acid cycle / succinate metabolic process / succinate dehydrogenase activity / TIM22 mitochondrial import inner membrane insertion complex / : / mitochondrial electron transport, succinate to ubiquinone / succinate dehydrogenase / succinate dehydrogenase (quinone) activity / protein insertion into mitochondrial inner membrane / oxidoreductase activity, acting on the CH-CH group of donors / anaerobic respiration / 3 iron, 4 sulfur cluster binding / protein transmembrane transporter activity / ubiquinone binding / tricarboxylic acid cycle / aerobic respiration / respiratory electron transport chain / mitochondrial membrane / 2 iron, 2 sulfur cluster binding / flavin adenine dinucleotide binding / 4 iron, 4 sulfur cluster binding / mitochondrial inner membrane / electron transfer activity / heme binding / metal ion binding / plasma membrane
Similarity search - Function
Single helix bin / CybS, succinate dehydrogenase cytochrome B small subunit / Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, CybS / succinate dehydrogenase protein domain / Succinate dehydrogenase, cytochrome b556 subunit / Succinate dehydrogenase, cytochrome b subunit, conserved site / Succinate dehydrogenase cytochrome b subunit signature 1. / Succinate dehydrogenase cytochrome b subunit signature 2. / Succinate dehydrogenase, flavoprotein subunit / Fumarate reductase/succinate dehydrogenase, transmembrane subunit ...Single helix bin / CybS, succinate dehydrogenase cytochrome B small subunit / Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, CybS / succinate dehydrogenase protein domain / Succinate dehydrogenase, cytochrome b556 subunit / Succinate dehydrogenase, cytochrome b subunit, conserved site / Succinate dehydrogenase cytochrome b subunit signature 1. / Succinate dehydrogenase cytochrome b subunit signature 2. / Succinate dehydrogenase, flavoprotein subunit / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / Succinate dehydrogenase/fumarate reductase type B, transmembrane subunit / Succinate dehydrogenase/Fumarate reductase transmembrane subunit / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain / Alpha-helical ferredoxin / Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2 / Fumarate reductase/succinate dehydrogenase, transmembrane subunit / Succinate dehydrogenase/fumarate reductase, flavoprotein subunit / Fumarate reductase/succinate dehydrogenase, FAD-binding site / FAD-dependent oxidoreductase SdhA/FrdA/AprA / Fumarate reductase / succinate dehydrogenase FAD-binding site. / 3 helical TM bundles of succinate and fumarate reductases / 4Fe-4S dicluster domain / Flavocytochrome C3; Chain A, domain 1 / Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain / Succinate dehydrogenase/fumarate reductase iron-sulphur protein / Succinate dehydogenase/fumarate reductase N-terminal / 2Fe-2S iron-sulfur cluster binding domain / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal / Fumarate reductase flavoprotein C-term / Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain superfamily / Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain superfamily / FAD-dependent oxidoreductase 2, FAD binding domain / Alpha-helical ferredoxin / FAD binding domain / Rhinovirus 14, subunit 4 / 2Fe-2S ferredoxin, iron-sulphur binding site / 2Fe-2S ferredoxin-type iron-sulfur binding region signature. / Beta-grasp domain / Beta-grasp domain superfamily / 2Fe-2S ferredoxin-type iron-sulfur binding domain profile. / 2Fe-2S ferredoxin-type iron-sulfur binding domain / 2Fe-2S ferredoxin-like superfamily / FAD/NAD(P)-binding domain / 4Fe-4S ferredoxin, iron-sulphur binding, conserved site / 4Fe-4S ferredoxin-type iron-sulfur binding region signature. / FAD/NAD(P)-binding domain / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / 3-Layer(bba) Sandwich / FAD/NAD(P)-binding domain superfamily / Ubiquitin-like (UB roll) / Few Secondary Structures / Irregular / Roll / Alpha-Beta Complex / Up-down Bundle / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
AZIDE ION / Chem-CBE / FE3-S4 CLUSTER / FLAVIN-ADENINE DINUCLEOTIDE / FE2/S2 (INORGANIC) CLUSTER / PROTOPORPHYRIN IX CONTAINING FE / : / IRON/SULFUR CLUSTER / Unknown ligand / (~{Z})-2-oxidanylbut-2-enedioic acid ...AZIDE ION / Chem-CBE / FE3-S4 CLUSTER / FLAVIN-ADENINE DINUCLEOTIDE / FE2/S2 (INORGANIC) CLUSTER / PROTOPORPHYRIN IX CONTAINING FE / : / IRON/SULFUR CLUSTER / Unknown ligand / (~{Z})-2-oxidanylbut-2-enedioic acid / Succinate dehydrogenase cytochrome b560 subunit, mitochondrial / Succinate dehydrogenase cytochrome b560 subunit, mitochondrial / Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial / Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial / Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial / Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
Similarity search - Component
Biological speciesGallus gallus (chicken)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.06 Å
AuthorsHuang, L.S. / Sun, G. / Cobessi, D. / Wang, A.C. / Shen, J.T. / Tung, E.Y. / Anderson, V.E. / Berry, E.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01GM62563 United States
Citation
Journal: J.Biol.Chem. / Year: 2006
Title: 3-nitropropionic acid is a suicide inhibitor of mitochondrial respiration that, upon oxidation by complex II, forms a covalent adduct with a catalytic base arginine in the active site of the enzyme.
Authors: Huang, L.S. / Sun, G. / Cobessi, D. / Wang, A.C. / Shen, J.T. / Tung, E.Y. / Anderson, V.E. / Berry, E.A.
#1: Journal: Acta Crystallogr.,Sect.D / Year: 2005
Title: Crystallization of mitochondrial respiratory complex II from chicken heart: a membrane-protein complex diffracting to 2.0 A
Authors: Huang, L.S. / Borders, T.M. / Shen, J.T. / Wang, C.J. / Berry, E.A.
#2: Journal: Cell(Cambridge,Mass.) / Year: 2005
Title: Crystal structure of mitochondrial respiratory membrane protein complex II.
Authors: Sun, F. / Huo, X. / Zhai, Y. / Wang, A. / Xu, J. / Su, D. / Bartlam, M. / Rao, Z.
History
DepositionDec 10, 2005Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 20, 2005Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Non-polymer description / Version format compliance
Revision 1.3Oct 29, 2014Group: Non-polymer description
Revision 1.4Jul 29, 2020Group: Advisory / Derived calculations / Structure summary
Category: chem_comp / database_PDB_caveat ...chem_comp / database_PDB_caveat / entity / pdbx_entity_nonpoly / pdbx_struct_conn_angle / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.mon_nstd_flag / _chem_comp.name ..._chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.0Feb 17, 2021Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Database references / Derived calculations / Non-polymer description / Other / Polymer sequence / Refinement description / Source and taxonomy / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / atom_type / audit_author / cell / chem_comp / database_PDB_caveat / diffrn / diffrn_source / entity / entity_name_com / entity_poly / entity_poly_seq / entity_src_nat / pdbx_audit_support / pdbx_chem_comp_identifier / pdbx_database_related / pdbx_database_remark / pdbx_distant_solvent_atoms / pdbx_entity_instance_feature / pdbx_entity_nonpoly / pdbx_entry_details / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_refine_tls / pdbx_refine_tls_group / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_struct_sheet_hbond / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_chiral / pdbx_validate_close_contact / pdbx_validate_planes / pdbx_validate_rmsd_angle / pdbx_validate_torsion / pdbx_xplor_file / refine / refine_analyze / refine_hist / refine_ls_restr / refine_ls_shell / reflns / reflns_shell / software / struct / struct_asym / struct_biol / struct_conf / struct_conn / struct_mon_prot_cis / struct_ncs_dom_lim / struct_ref / struct_ref_seq / struct_sheet / struct_sheet_order / struct_sheet_range / symmetry
Item: _audit_author.identifier_ORCID / _cell.volume ..._audit_author.identifier_ORCID / _cell.volume / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.pdbx_synonyms / _chem_comp.type / _diffrn.pdbx_serial_crystal_experiment / _diffrn_source.pdbx_wavelength / _entity_poly.pdbx_seq_one_letter_code / _entity_poly.pdbx_seq_one_letter_code_can / _entity_src_nat.common_name / _entity_src_nat.pdbx_beg_seq_num / _entity_src_nat.pdbx_end_seq_num / _pdbx_struct_assembly_gen.asym_id_list / _refine.B_iso_mean / _refine.aniso_B[1][1] / _refine.aniso_B[1][2] / _refine.aniso_B[1][3] / _refine.aniso_B[2][2] / _refine.aniso_B[2][3] / _refine.aniso_B[3][3] / _refine.details / _refine.ls_R_factor_R_free / _refine.ls_R_factor_R_free_error / _refine.ls_R_factor_R_work / _refine.ls_R_factor_obs / _refine.ls_d_res_high / _refine.ls_number_reflns_R_free / _refine.ls_number_reflns_R_work / _refine.ls_number_reflns_all / _refine.ls_number_reflns_obs / _refine.ls_percent_reflns_R_free / _refine.ls_percent_reflns_obs / _refine.overall_SU_ML / _refine.pdbx_data_cutoff_high_absF / _refine.pdbx_data_cutoff_low_absF / _refine.pdbx_isotropic_thermal_model / _refine.pdbx_ls_sigma_F / _refine.pdbx_overall_phase_error / _refine.pdbx_solvent_shrinkage_radii / _refine.pdbx_solvent_vdw_probe_radii / _refine.pdbx_stereochemistry_target_values / _refine.solvent_model_details / _refine.solvent_model_param_bsol / _refine.solvent_model_param_ksol / _refine_hist.d_res_high / _refine_hist.number_atoms_solvent / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_ligand / _refine_hist.pdbx_number_atoms_protein / _reflns.B_iso_Wilson_estimate / _reflns.d_resolution_high / _reflns.d_resolution_low / _reflns.number_all / _reflns.number_obs / _reflns.pdbx_CC_half / _reflns.pdbx_CC_star / _reflns.pdbx_Rmerge_I_obs / _reflns.pdbx_Rpim_I_all / _reflns.pdbx_Rrim_I_all / _reflns.pdbx_Rsym_value / _reflns.pdbx_netI_over_sigmaI / _reflns.pdbx_redundancy / _reflns.percent_possible_obs / _reflns_shell.Rmerge_I_obs / _reflns_shell.d_res_high / _reflns_shell.d_res_low / _reflns_shell.meanI_over_sigI_obs / _reflns_shell.number_unique_obs / _reflns_shell.pdbx_CC_half / _reflns_shell.pdbx_Rpim_I_all / _reflns_shell.pdbx_Rrim_I_all / _reflns_shell.pdbx_Rsym_value / _reflns_shell.pdbx_redundancy / _software.classification / _software.name / _software.version / _struct.pdbx_CASP_flag / _struct_conf.beg_auth_comp_id / _struct_conf.beg_auth_seq_id / _struct_conf.beg_label_comp_id / _struct_conf.beg_label_seq_id / _struct_conf.end_auth_comp_id / _struct_conf.end_auth_seq_id / _struct_conf.end_label_comp_id / _struct_conf.end_label_seq_id / _struct_conf.pdbx_PDB_helix_id / _struct_conf.pdbx_PDB_helix_length / _struct_mon_prot_cis.pdbx_omega_angle / _struct_ref.db_code / _struct_ref.db_name / _struct_ref.entity_id / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_auth_seq_align_end / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.pdbx_strand_id / _struct_ref_seq.ref_id / _struct_ref_seq.seq_align_beg / _struct_ref_seq.seq_align_end / _struct_sheet.id / _struct_sheet.number_strands / _symmetry.space_group_name_Hall
Description: Ligand geometry
Details: The ligand CBE had bad geometry and orientation of the dihydrooxathiin ring was wrong. In additin the structure has been further refined with new software and procedures including TLS refinement.
Provider: author / Type: Coordinate replacement
Revision 2.1Aug 30, 2023Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
B: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
C: Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
D: Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
N: Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
O: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
P: Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
Q: Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)253,554290
Polymers246,5848
Non-polymers6,970282
Water21,6721203
1
A: Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
B: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
C: Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
D: Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)126,708156
Polymers123,2924
Non-polymers3,416152
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
N: Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
O: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
P: Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
Q: Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)126,847134
Polymers123,2924
Non-polymers3,555130
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)118.700, 200.753, 67.631
Angle α, β, γ (deg.)90.000, 90.060, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24
15
25

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111(chain 'A' and (resid 15 through 38 or resid 40...
221(chain 'N' and (resid 15 through 38 or resid 40...
112(chain 'B' and (resid 8 through 64 or resid 67...
222(chain 'O' and (resid 8 through 64 or resid 67...
113(chain 'C' and (resid 2 through 10 or resid 12...
223(chain 'P' and (resid 2 through 10 or resid 12...
114(chain 'C' and resid 201)
224(chain 'P' and resid 201)
115(chain 'D' and resid 5 through 101)
225(chain 'Q' and resid 5 through 101)

NCS ensembles :
ID
1
2
3
4
5

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Components

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Succinate dehydrogenase [ubiquinone] ... , 3 types, 6 molecules ANBODQ

#1: Protein Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial


Mass: 68256.922 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Gallus gallus (chicken)
References: UniProt: F1NPJ4, UniProt: Q9YHT1*PLUS, succinate dehydrogenase
#2: Protein Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial / Iron-sulfur subunit of complex II / Ip


Mass: 28685.221 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Gallus gallus (chicken) / References: UniProt: Q9YHT2, succinate dehydrogenase
#4: Protein Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial / CybS / Succinate dehydrogenase complex subunit D / Succinate-ubiquinone oxidoreductase cytochrome b ...CybS / Succinate dehydrogenase complex subunit D / Succinate-ubiquinone oxidoreductase cytochrome b small subunit / Succinate-ubiquinone reductase membrane anchor subunit


Mass: 10971.604 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Gallus gallus (chicken) / References: UniProt: Q5ZIS0

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Protein / Sugars , 2 types, 5 molecules CP

#17: Sugar ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside


Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C14H28O6 / Comment: detergent*YM
IdentifierTypeProgram
b-octylglucosideIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
#3: Protein Succinate dehydrogenase cytochrome b560 subunit, mitochondrial


Mass: 15378.134 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Gallus gallus (chicken) / References: UniProt: A0A3Q2U2Y6, UniProt: D0VWW3*PLUS

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Non-polymers , 14 types, 1482 molecules

#5: Chemical ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE


Mass: 785.550 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: FAD*YM
#6: Chemical ChemComp-Y3P / (~{Z})-2-oxidanylbut-2-enedioic acid


Mass: 132.072 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H4O5 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: K
#8: Chemical ChemComp-AZI / AZIDE ION


Mass: 42.020 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: N3
#9: Chemical...
ChemComp-UNL / UNKNOWN LIGAND


Num. of mol.: 256 / Source method: obtained synthetically
#10: Chemical ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe2S2
#11: Chemical ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe4S4
#12: Chemical ChemComp-F3S / FE3-S4 CLUSTER


Mass: 295.795 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe3S4 / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#14: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#15: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#16: Chemical ChemComp-CBE / 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE / 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID / CARBOXIN / CBX


Mass: 235.302 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H13NO2S / Feature type: SUBJECT OF INVESTIGATION
#18: Chemical ChemComp-UMQ / UNDECYL-MALTOSIDE / UNDECYL-BETA-D-MALTOPYRANOSIDE


Mass: 496.589 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C23H44O11 / Comment: detergent*YM
#19: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1203 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.29 Å3/Da / Density % sol: 62.3 %
Description: LOW COMPLETENESS IN OUTER SHELLS IS DUE TO DETECTOR GEOMETRY WHICH WAS A COMPROMISE BETWEEN RESOLVING SPOTS AND COLLECTING HIGH RESOLUTION DATA. OPTICAL RESOLUTION FOR THE DATASET: 1.63 A
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 50 G/L PEG-3350, 25 ML/L ISOPROPANOL, 15 ML/L PEG-400 0.05 M NA-HEPES, 0.01 M TRIS-HCL, 0.0005 M MNCL2, 0.0013 M MGCL2, 0.0015 M NA-AZIDE, 0.00025 M NA-EDTA, CARBOXIN, pH 7.50, VAPOR ...Details: 50 G/L PEG-3350, 25 ML/L ISOPROPANOL, 15 ML/L PEG-400 0.05 M NA-HEPES, 0.01 M TRIS-HCL, 0.0005 M MNCL2, 0.0013 M MGCL2, 0.0015 M NA-AZIDE, 0.00025 M NA-EDTA, CARBOXIN, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 0.98 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 17, 2005
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 2.06→64.09 Å / Num. obs: 167170 / % possible obs: 85.33 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 4.19 % / Biso Wilson estimate: 22.23 Å2 / CC1/2: 0.959 / CC star: 0.989 / Rmerge(I) obs: 0.192 / Rpim(I) all: 0.097 / Rrim(I) all: 0.216 / Net I/σ(I): 6
Reflection shellResolution: 2.06→2.12 Å / Redundancy: 2.99 % / Rmerge(I) obs: 0.63 / Mean I/σ(I) obs: 2 / Num. unique obs: 8064 / CC1/2: 0.103 / Rpim(I) all: 0.401 / Rrim(I) all: 0.754 / % possible all: 49.4

-
Processing

Software
NameVersionClassification
PHENIXdev_3150refinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1YQ3

1yq3


Resolution: 2.06→64.09 Å / SU ML: 0.2326 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 23.144 / Stereochemistry target values: CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2151 8237 4.94 %RANDOM
Rwork0.1706 158638 --
obs0.1728 166875 85.18 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 39.05 Å2
Refinement stepCycle: LAST / Resolution: 2.06→64.09 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16968 0 964 1203 19135
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006818220
X-RAY DIFFRACTIONf_angle_d0.861624581
X-RAY DIFFRACTIONf_chiral_restr0.04972674
X-RAY DIFFRACTIONf_plane_restr0.00533086
X-RAY DIFFRACTIONf_dihedral_angle_d12.185610737
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.06-2.080.2932840.24851738X-RAY DIFFRACTION28.12
2.08-2.10.34441670.25193148X-RAY DIFFRACTION50.49
2.1-2.130.27271730.24663281X-RAY DIFFRACTION53.32
2.13-2.160.29371860.23433487X-RAY DIFFRACTION56.69
2.16-2.180.26821920.22853788X-RAY DIFFRACTION60.5
2.18-2.210.29862210.22343902X-RAY DIFFRACTION63.9
2.21-2.250.2712070.21624329X-RAY DIFFRACTION68.6
2.25-2.280.30472460.22014538X-RAY DIFFRACTION73.62
2.28-2.310.25552810.20564957X-RAY DIFFRACTION80.87
2.31-2.350.25333130.20255573X-RAY DIFFRACTION89.86
2.35-2.390.2432940.19285690X-RAY DIFFRACTION92.37
2.39-2.440.26773110.19645723X-RAY DIFFRACTION92.33
2.44-2.480.22112870.19095749X-RAY DIFFRACTION92.34
2.48-2.530.25432950.18665716X-RAY DIFFRACTION92.24
2.53-2.590.24682950.18755778X-RAY DIFFRACTION92.8
2.59-2.650.26833020.17565764X-RAY DIFFRACTION93.29
2.65-2.720.25993230.17465786X-RAY DIFFRACTION93.47
2.72-2.790.22933170.185816X-RAY DIFFRACTION94.02
2.79-2.870.21862950.16465886X-RAY DIFFRACTION94.98
2.87-2.960.20263180.16815961X-RAY DIFFRACTION96.04
2.96-3.070.20122960.16616103X-RAY DIFFRACTION97.95
3.07-3.190.2153500.16436100X-RAY DIFFRACTION99.12
3.19-3.340.2013220.16246194X-RAY DIFFRACTION99.51
3.34-3.510.19533200.15376191X-RAY DIFFRACTION99.65
3.51-3.730.1832880.15096248X-RAY DIFFRACTION99.77
3.73-4.020.19112940.14326231X-RAY DIFFRACTION99.77
4.02-4.430.18092990.1396222X-RAY DIFFRACTION99.86
4.43-5.070.17393360.13476211X-RAY DIFFRACTION99.92
5.07-6.380.17413170.15256245X-RAY DIFFRACTION99.83
6.38-64.090.19563080.19246283X-RAY DIFFRACTION99.22
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.8033289877680.321693097267-0.1335985371160.437129387764-0.1738408741331.229807176190.0238593835337-0.2068889456440.02316334488780.1070016865570.03049851858670.0759887067492-0.0623419593192-0.181935449739-0.001617520740880.1992266239610.02992389162380.02145431957030.3039552010230.03131180255930.21191958502411.290680687154.312010574535.3916882312
20.9157474370680.3751365757210.2397123453160.669538377827-0.2158940871671.11884729158-0.07309847220220.0715483473571-0.00445817733006-0.05695993452640.09216347995390.0266608469097-0.0954068567827-0.06848393159517.96784120077E-60.2578685516410.03528401192740.01251518037290.3037338970620.02507614299520.21942108569813.807357384857.707638581220.4419348876
31.400086559980.09093582936160.2029817538330.465660346931-0.2315126493061.04373245460.00236698089181-0.143442403994-0.03490539820210.0621325113861-0.0103369745898-0.0978783068059-0.08397659785760.09186795317064.25551047833E-50.224805461158-0.0001384348022250.003597966625230.2891349191330.006049532334490.22083963381427.510580451753.829504192235.7382597551
41.236871458850.479290678036-0.5369468438270.475141980695-0.2528171203730.8694900220380.1618739205580.3614964927190.549557485066-0.237406806670.08297725072780.13016487683-0.504111336508-0.1567819084230.09015335613140.4452738510320.06170689141410.003771370614260.4998967171870.07393023736320.28263961983810.704833821466.0241276766.25256752951
50.6434249400490.0565525270695-0.5587856777750.826151911601-0.1873862067870.596821678623-0.08820873147920.2261263376020.0718549274472-0.2599384089030.105824168497-0.205827605862-0.1909425458940.2890108380920.0001124808415040.294453975824-0.05099772500390.032898344880.3127164834610.03766783608550.25973416217333.408738451764.021196568913.1788254295
61.335781178790.01583931364640.1007190088971.40928167276-0.03980143680281.30403479898-0.00988472775817-0.2362638086390.2934568271010.1735369004010.0511281338728-0.0536789327865-0.3750115545870.0839177742633-0.001010902520220.270372701933-0.01824116822850.01564736067920.245872185531-0.00453447103490.26149377018525.090216169673.912344405733.1512113226
70.54828696290.22010775729-0.2303979133240.859121617032-0.7502590462360.686612857790.1202290635620.3485225563210.322943068355-0.433984788938-0.0429258952406-0.3346173442010.07314039142770.3360134906560.1754754421940.3386244212530.02271122062890.07504475105620.437706078037-0.06961289849990.32432653521631.889563137940.00307347850.930842281746
80.0455382660296-0.0402044018623-0.05832147811290.04653084000270.04470397678680.0713088759491-0.0358946947881-0.0369417028085-0.06089569246440.170476907553-0.103977001505-0.307795497222-0.003920498757680.416045111303-0.0003528182463370.247851319277-0.03144313764660.03962203030160.413943562591-0.01413786205810.38959336657234.11856926644.602213824111.1558952345
90.200814489134-0.0064299422601-0.1619867977620.1743552202570.01514503119510.126097056217-0.01509684346550.0394770992709-0.19161938532-0.06869425514910.0460114276039-0.07857774729420.08758756233880.051826999762.242594563E-50.2039607178320.00954673769340.02219990448840.2524507493570.02900752981170.23172130774725.577886197141.173030554313.7626206737
101.200824428310.04331192424360.4019922219130.2454441457980.28987945170.5901091673050.0334413865421-0.183616231327-0.479886423158-0.03199315510460.0951814778015-0.3214836129330.2051272077490.3391640314140.01715726138380.2416194561240.02156267561240.02965238925050.312994199595-0.02132782626070.31138149378225.866181174434.55396419237.14107007603
110.04702217057530.01854016293020.06179711600510.2454065735060.03900102592120.266305831450.0467536530322-0.230181448667-0.03763448984540.0747347308543-0.03800649468650.372943529442-0.0040600293351-0.01740918493580.05317292319710.222557325409-0.01962968669650.01656408544130.308634658999-0.01376374401540.3506555813280.77606539958337.57437908824.4931720751
120.14557547094-0.02176809448430.01892881015980.07762779288220.09213650303690.2454978390990.0444794208175-0.177068690169-0.03004013006520.000345234575217-0.2099134946380.09320090756660.102370384234-0.351873262663-0.01408624299850.313259196244-0.01634050669750.03837858020890.4524569548340.07305109074880.4087490861585.386692228737.120721248442.1437983152
130.268118774545-0.3108700657730.0368971758350.534860068098-0.4555098730590.8529517280310.0588066634898-0.165837435069-0.1356979401570.0341218728089-0.06808729937870.0984009237470.140818289018-0.0198526590665-4.38127284395E-50.237339928481-0.01125625460490.004958393747440.226702493387-0.006125826520420.3056884671658.5592396075527.210552075921.6280284198
140.8167436929260.0834822474564-0.6369263402020.0473843896494-0.1191559313761.02110247446-0.0771538377085.14638495596E-50.04307546289550.3526252662880.1098998990180.3480749541130.262019898617-0.172995760416-0.01363604141060.3524406256320.006581327556470.03991632285810.1298708377960.02822907818340.2503419858793.0670710507519.565896886528.2920912827
150.07004988537170.04850736772870.04818455720470.0604883458036-0.001478439560340.07969628164690.1688714061040.46986856174-0.0901620386018-0.312457577199-0.1239876112390.184538677845-0.260171519882-0.398459267941-0.0001404168070320.3457481770120.01544317518670.005614041538590.4369327983650.003064761600770.3617845216750.69250640553438.88676549786.88751994635
160.4196195698330.197352133593-0.1678380904780.606126649332-0.3361412166850.2740378249880.1011677740230.124778966498-0.210178510245-0.414497865708-0.002658369054220.4541876721970.23339745679-0.2535989054420.02108225781750.345993800572-0.0009390905301040.01872785046920.252339695381-0.07101619464060.30391168072718.1553796228.50023597133.00194752041
170.2924018337880.2709500339060.1418042047941.024639413150.01110499880290.344303310631-0.06472812405760.266274334312-0.311173902416-0.3356085884850.1878579671450.04745731597510.1711666437690.07347109295510.9399940717240.4918994119820.0472707208775-0.1350833388970.178302491784-0.1003004214130.57942808089311.0510644048-7.247774395923.50545701811
180.40227977539-0.136841185978-0.01011602519920.330428503089-0.02176040425760.1732330493250.0454680445358-0.1466590299130.04235862908890.0319990530180.05245305917-0.0174224538907-0.141524761544-0.04008497557550.008460576773660.3792604316330.026078973641-0.01820546594570.2264231659510.04932566486420.47080829002920.18990485491.2288246397617.7343599722
190.2882193707-0.01090917264440.3215519622190.00608267021994-0.02175977692510.404138377789-0.145203552828-0.1596815848910.00661312390689-0.4168945751370.08632271577370.3989569645180.148319781499-0.0700149365047-0.1186118775060.286817872771-0.05254864205740.01924025828490.1848897635650.04347237069320.4293145231422.533404939352.7990337726221.5647059057
200.03824141282090.02059458592590.0621578465780.06364765955390.1400101569480.289245922789-0.023175009302-0.00239082901445-0.23793252224-0.03744082242-0.08387947307690.1095151462170.1697158515580.0713532447484-0.01716472773070.4018023872310.01465674510340.002739564447360.203153002229-0.06478765519320.5541878542161.79878224805-0.1843767862513.0327864834
210.1471249371240.290457418554-0.1700552337980.91107963805-0.1068654507010.6300943546840.05828676688930.363636803765-0.456308541829-0.1134755744340.06906633257380.854795962425-0.0172466223098-0.1445819324670.7980912644090.420254843759-0.0049595350303-0.1729147785160.212648840513-0.08279347355750.719098132067-3.628162463441.382724741233.76384094314
221.35995086637-0.2633966111731.501508928060.0798027975258-0.1997741200181.970028241430.186725252303-0.219356662949-0.12928568417-0.646557667622-0.234625610482-0.05496775512130.0826515274467-0.320645444917-0.02632891273390.5585749120230.00379689206003-0.03395897551740.248085779038-0.01184418323820.7625714443299.93745562117-17.63016651389.71793560532
230.4458387721310.129225400366-0.09799188133550.7680777779250.4998924109070.8105736043420.0483081645560.276078070882-0.163129786962-0.1607304235280.120423417168-0.120688781045-0.001374361510290.6147395472910.2882336037140.1573153420770.0173246981750.01330994433460.298177273483-0.04710767949510.12189012769654.5526091297-55.283182640913.5363563603
240.8495806420210.210595530558-0.06741864917170.4300335004160.2592979711471.12855968979-0.00410232569591-0.0867472549507-0.005867721177390.06768979226150.0371277536914-0.03734491987330.07589615669430.1390763931960.0003207982479780.199807267870.03852766796840.008376026580120.264579270833-0.02890202482760.16522871754145.2821459634-55.763377621428.0453409285
251.214876204910.087539720852-0.1397342421270.4024083008870.09754606153820.9160577824220.000724049592041-0.137509312010.01548959495860.044024589599-0.001182125219120.06992147717190.0712621920853-0.04745481223615.21604143187E-60.2470715457380.005195195859140.01102389138540.299112598673-0.01081521003890.21942230763131.7936575579-53.666467246632.7337463553
261.40002032341-0.1199081400960.4200907501510.394167117631-0.2369922038140.2508493208180.1603009045490.477777200668-0.146054430394-0.356416228275-0.00247549786611-0.1658189981250.3217222658030.3643276412140.8563638264060.2248566378060.05887187401850.03554319894510.362439891611-0.09683727426040.20388281809648.5608810755-65.71198133583.52463566481
270.6066141031930.007142356803030.2806055832660.4042429944740.1644503011090.8640902852030.01644876238090.0295419882512-0.126914367516-0.09463794244080.03083853795750.0875098666020.163831848752-0.05369894652876.94217299685E-50.188837444701-0.009704474808790.0004330862663790.186662832777-0.02906853225810.21165408493427.7497654638-66.454545470216.1365338686
281.389818143450.18510855821-0.1800080022221.26071889038-0.2966473084730.3457136673530.0460628681698-0.198285830227-0.297804947170.2673827388880.0563733845195-0.08454874983980.350753646930.09603848411860.005084180259190.4018809939970.0451957695237-0.004679724771940.275117820670.05030874316260.29711539781737.6469989455-76.801159022435.6092991704
290.489107835732-0.002004811333770.3167136736870.1163746485840.2357882321860.6395903628250.104630274910.194358727227-0.464666840445-0.172764582353-0.05521938673810.16186822484-0.0854659445225-0.0777478424862-0.003573704621710.3192000865590.0332135563604-0.03843574640970.2813260944660.01658879699470.24702609012327.4819548458-39.8239358-2.12101413671
300.176688203284-0.0465058669380.160526524180.04863393475720.06445581854180.3191441389160.0590378424145-0.0127871670982-0.0309653509988-0.0304882666429-0.06377676861620.2429545037990.049439973872-0.274407395531-0.003430358632970.188389426970.000756277316984-0.02634129754930.1864815740050.001438039396430.19760387039330.3598472985-44.70503351269.6360945226
310.6089949003970.3281938277750.07857941417210.4886278663640.2144710582570.3857010069270.0213879575375-0.1189832973290.34366135984-0.0573567571310.02876005955050.110891347502-0.0285761479277-0.01879592666610.00480166425410.2094023232910.005704741595720.004719439869520.1928237000850.007522018299440.1843617138633.4429981169-34.1383106835.84865424738
320.303685856431-0.3947331776590.3807658488871.508771283660.6920117340561.987828894540.0679152311491-0.3191274815020.027036242073-0.124337038547-0.0538728627697-0.350023989219-0.265595688092-0.04752972463620.3167916343480.124557148443-0.0407918410580.01728413580490.2798496258180.00772151679330.24005221481258.5349695084-37.3064132821.4999011437
330.372386741930.150552151970.1548427797890.06346670968850.06196878222850.0922723040389-0.19270934991-0.1469073769740.2701586239120.169093619979-0.006803552753210.0401142876916-0.1317462593240.470613625441-0.001612694108920.3223667114010.0289138258924-0.01773494737450.501974279198-0.03566832159070.30135131375953.8379649534-36.851095861139.1759518025
340.483274696782-0.2344484576780.2620013729120.873423890520.1536813673720.6278118705490.0112374476303-0.1500762933930.2372756505870.105938702629-0.0340451625853-0.101313479826-0.1710981722060.153233935424-8.80806638293E-50.239110335649-0.03947017446140.02479289955770.285662520978-0.01249034162140.3009577018850.7394433215-26.961343503218.6038539302
351.07512041869-0.04169193270970.7696881267460.00601185814912-0.0191756953470.9225394966840.0959905042824-0.4742030709650.05736861768940.234484295579-0.0165336599191-0.749339568108-0.2477110644540.0893449843181-0.01767534201290.288394279085-0.0454282596539-0.04454189126530.281020305768-0.005876989918710.49054318574957.105086531-19.137709905625.0748041495
360.1402074738320.0359544479345-0.001548453572350.1430584228090.1106082906960.092221721997-0.04122229670090.291958283806-0.527995523195-0.01879643725260.210569495028-0.2573625722310.3487206159530.0817332670594-5.76478913633E-50.49889965407-0.01359191676050.04372402651370.5775531065630.05084343459980.41992603153758.6896183769-38.65643236193.91310077198
370.06918919227880.02359628388920.02154009144670.008818857127670.01487855860440.03027605329720.3038376442120.447770350427-0.0312537968889-0.5683052068240.128446633994-0.03800082783520.2870056493340.5587161455140.001032210665120.452826199909-0.06122492231710.09242106806780.6870219373570.03907427207510.31700428292149.5486481777-38.7329796195-6.11941256525
380.07289795498990.0598834247204-0.01976318312410.0552547505874-0.0005867826267090.0160566199088-0.06760027702140.03600105880130.2963216408210.00696297346723-0.0307363015612-0.058839462134-0.5613008419230.0799534262809-0.00763925418230.402040969355-0.003303146806430.006160133704360.1874079714570.05152269796690.30966089198437.699660976-24.02478618152.45967362978
390.226965260254-0.04258085209690.2704152599110.00740639486435-0.05007280328640.331302030995-0.04947562534180.133738410870.3922681822820.009235631902640.0275525190509-0.0370055066615-0.280941057650.2673823322760.02695609146680.413234331395-0.05031410211540.0826384370980.2370825244180.05921283629240.45566246060848.7108482587-1.650301100533.33910072722
400.346479942751-0.351119550165-0.3264424787140.5890634240370.8031739737471.290918571110.3436823228860.135255657180.1840954511-0.4097788834020.1448850907130.259877008412-1.11256432264-0.2263114933930.6655084541481.09014231278-0.08030998447870.01503949639720.5868427927660.4387086399761.291364723947.492024752221.1089611271-4.26810001228
410.394331623601-0.1478184435-0.5319679223580.5543364321050.1568705920420.736029907959-0.0166050332024-0.06656226605110.426210959734-0.1016207113420.05873372373720.0325901817108-0.3038588559380.1102659224510.2078746990130.473501187455-0.0795186810612-0.006051068726410.197930604224-0.006495303532690.55166746050240.95197965841.6995767250310.9818645976
420.4848616440250.220890234264-0.1502454689690.108074473896-0.1196354935520.394995284369-0.04238344287150.1240589567450.297283672512-0.2859233557570.09002045923030.15409831768-0.0874892317034-0.02972664063150.009482468343360.3628101839520.005084422016720.01345450947480.161879751568-0.02024826293880.42828805976336.9299210028-3.9855408909518.2983067211
430.4486319075020.198529925749-0.2310968093860.0943665383656-0.05157434328840.313240731219-0.00322542813973-0.03759169261250.6486443727920.0421582750708-0.0821760264311-0.110549065809-0.606702243749-0.05538660634050.000232201099630.620514404744-0.05880582851460.04913672525420.406532981033-0.0592196048070.70303466984356.6224569622-2.4332101076318.4347707439
440.06469988025890.0209743331443-0.09606069723020.0662258630059-0.09415975491030.2042953445770.20692118272-0.08038139446090.2560045555890.0878579257777-0.190339647485-0.330645129986-0.101734318167-0.0439505300727-0.0001237799966430.503824999116-0.09279013595550.04847132186320.3650590344640.02204922219830.6043850682457.45513254530.4536269908269.90762918523
450.2654859115230.384043446432-0.1721042980570.553930511502-0.247176895340.6155092213650.0264543562780.1223131603850.234898722442-0.399878815634-0.143723057229-0.362438202856-0.09005489708540.352677670369-0.3976790601320.5206451601-0.1583141538590.106834807870.4705671886330.1208360818720.60786768140862.944669092-1.119358165880.67540311102
460.5563432911530.2559358092270.2248848898860.139699398373-0.06059106987591.552313421090.20833499861-0.1708335549210.4572567014520.35985085783-0.1727948208580.366035867729-0.445389491426-0.1346927441580.003279761858940.811191181431-0.1148355903210.1505483738120.2982924295490.04033289325420.93725141070449.210329598517.84930064756.50838373844
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 10 through 143 )
2X-RAY DIFFRACTION2chain 'A' and (resid 144 through 253 )
3X-RAY DIFFRACTION3chain 'A' and (resid 254 through 429 )
4X-RAY DIFFRACTION4chain 'A' and (resid 430 through 464 )
5X-RAY DIFFRACTION5chain 'A' and (resid 465 through 516 )
6X-RAY DIFFRACTION6chain 'A' and (resid 517 through 621 )
7X-RAY DIFFRACTION7chain 'B' and (resid 8 through 39 )
8X-RAY DIFFRACTION8chain 'B' and (resid 40 through 54 )
9X-RAY DIFFRACTION9chain 'B' and (resid 55 through 86 )
10X-RAY DIFFRACTION10chain 'B' and (resid 87 through 115 )
11X-RAY DIFFRACTION11chain 'B' and (resid 116 through 135 )
12X-RAY DIFFRACTION12chain 'B' and (resid 136 through 152 )
13X-RAY DIFFRACTION13chain 'B' and (resid 153 through 230 )
14X-RAY DIFFRACTION14chain 'B' and (resid 231 through 247 )
15X-RAY DIFFRACTION15chain 'C' and (resid 2 through 17 )
16X-RAY DIFFRACTION16chain 'C' and (resid 18 through 33 )
17X-RAY DIFFRACTION17chain 'C' and (resid 34 through 80 )
18X-RAY DIFFRACTION18chain 'C' and (resid 81 through 140 )
19X-RAY DIFFRACTION19chain 'D' and (resid 3 through 29 )
20X-RAY DIFFRACTION20chain 'D' and (resid 30 through 58 )
21X-RAY DIFFRACTION21chain 'D' and (resid 59 through 89 )
22X-RAY DIFFRACTION22chain 'D' and (resid 90 through 103 )
23X-RAY DIFFRACTION23chain 'N' and (resid 10 through 55 )
24X-RAY DIFFRACTION24chain 'N' and (resid 56 through 253 )
25X-RAY DIFFRACTION25chain 'N' and (resid 254 through 429 )
26X-RAY DIFFRACTION26chain 'N' and (resid 430 through 464 )
27X-RAY DIFFRACTION27chain 'N' and (resid 465 through 561 )
28X-RAY DIFFRACTION28chain 'N' and (resid 562 through 621 )
29X-RAY DIFFRACTION29chain 'O' and (resid 8 through 39 )
30X-RAY DIFFRACTION30chain 'O' and (resid 40 through 73 )
31X-RAY DIFFRACTION31chain 'O' and (resid 74 through 115 )
32X-RAY DIFFRACTION32chain 'O' and (resid 116 through 135 )
33X-RAY DIFFRACTION33chain 'O' and (resid 136 through 152 )
34X-RAY DIFFRACTION34chain 'O' and (resid 153 through 230 )
35X-RAY DIFFRACTION35chain 'O' and (resid 231 through 248 )
36X-RAY DIFFRACTION36chain 'P' and (resid 2 through 17 )
37X-RAY DIFFRACTION37chain 'P' and (resid 18 through 22 )
38X-RAY DIFFRACTION38chain 'P' and (resid 23 through 33 )
39X-RAY DIFFRACTION39chain 'P' and (resid 34 through 62 )
40X-RAY DIFFRACTION40chain 'P' and (resid 63 through 80 )
41X-RAY DIFFRACTION41chain 'P' and (resid 81 through 109 )
42X-RAY DIFFRACTION42chain 'P' and (resid 110 through 140 )
43X-RAY DIFFRACTION43chain 'Q' and (resid 3 through 29 )
44X-RAY DIFFRACTION44chain 'Q' and (resid 30 through 58 )
45X-RAY DIFFRACTION45chain 'Q' and (resid 59 through 89 )
46X-RAY DIFFRACTION46chain 'Q' and (resid 90 through 103 )

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