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- PDB-6i02: Structure of human D-glucuronyl C5 epimerase in complex with product -

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Basic information

Entry
Database: PDB / ID: 6i02
TitleStructure of human D-glucuronyl C5 epimerase in complex with product
ComponentsD-glucuronyl C5-epimerase
KeywordsISOMERASE / C5-epimerase / heparan sulfate
Function / homology
Function and homology information


heparosan-N-sulfate-glucuronate 5-epimerase / heparosan-N-sulfate-glucuronate 5-epimerase activity / negative regulation of cell projection organization / heparin biosynthetic process / racemase and epimerase activity, acting on carbohydrates and derivatives / heparan sulfate proteoglycan biosynthetic process / HS-GAG biosynthesis / positive regulation of SMAD protein signal transduction / Golgi membrane / calcium ion binding ...heparosan-N-sulfate-glucuronate 5-epimerase / heparosan-N-sulfate-glucuronate 5-epimerase activity / negative regulation of cell projection organization / heparin biosynthetic process / racemase and epimerase activity, acting on carbohydrates and derivatives / heparan sulfate proteoglycan biosynthetic process / HS-GAG biosynthesis / positive regulation of SMAD protein signal transduction / Golgi membrane / calcium ion binding / positive regulation of cell population proliferation / Golgi apparatus / protein homodimerization activity
Similarity search - Function
D-glucuronyl C5-epimerase, C-terminal / D-glucuronyl C5-epimerase / D-glucuronyl C5-epimerase C-terminus / D-glucuronyl C5-epimerase, beta-sandwich domain
Similarity search - Domain/homology
D-glucuronyl C5-epimerase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsDebarnot, C. / Monneau, Y.R. / Roig-Zamboni, V. / Le Narvor, C. / Goulet, A. / Fadel, F. / Vives, R.R. / Bonnaffe, D. / Lortat-Jacob, H. / Bourne, Y.
Funding support France, 3items
OrganizationGrant numberCountry
French Infrastructure for Integrated Structural BiologyANR-10-INBS-05 France
French National Research AgencyANR-10-LABX-49-01 France
French National Research AgencyANR-10-LABX-33 France
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2019
Title: Substrate binding mode and catalytic mechanism of human heparan sulfate d-glucuronyl C5 epimerase.
Authors: Debarnot, C. / Monneau, Y.R. / Roig-Zamboni, V. / Delauzun, V. / Le Narvor, C. / Richard, E. / Henault, J. / Goulet, A. / Fadel, F. / Vives, R.R. / Priem, B. / Bonnaffe, D. / Lortat-Jacob, H. / Bourne, Y.
History
DepositionOct 24, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 3, 2019Provider: repository / Type: Initial release
Revision 1.1Apr 17, 2019Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Jan 24, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 2.2Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: D-glucuronyl C5-epimerase
B: D-glucuronyl C5-epimerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)129,29925
Polymers120,5892
Non-polymers8,71023
Water6,521362
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21740 Å2
ΔGint62 kcal/mol
Surface area44800 Å2
MethodPISA
Unit cell
Length a, b, c (Å)99.811, 99.811, 260.488
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number169
Space group name H-MP61
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B

NCS domain segments:

Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: LEU / Beg label comp-ID: LEU / End auth comp-ID: ASN / End label comp-ID: ASN / Refine code: _ / Auth seq-ID: 102 - 617 / Label seq-ID: 12 - 527

Dom-IDAuth asym-IDLabel asym-ID
1AA
2BB

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein D-glucuronyl C5-epimerase / Heparan sulfate C5-epimerase / Hsepi / Heparin/heparan sulfate:glucuronic acid C5-epimerase / ...Heparan sulfate C5-epimerase / Hsepi / Heparin/heparan sulfate:glucuronic acid C5-epimerase / Heparosan-N-sulfate-glucuronate 5-epimerase


Mass: 60294.371 Da / Num. of mol.: 2 / Mutation: Y578F
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: GLCE, KIAA0836 / Production host: Homo sapiens (human)
References: UniProt: O94923, heparosan-N-sulfate-glucuronate 5-epimerase

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Sugars , 8 types, 8 molecules

#2: Polysaccharide alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L- ...alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 1687.386 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LIdopAa1-4DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,8,7/[a2122h-1a_1-5_2*NSO/3=O/3=O][a2121A-1a_1-5]/1-2-1-2-1-2-1-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1WURCSPDB2Glycan 1.1.0
[][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{[(4+1)][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{[(4+1)][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{[(4+1)][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{}}}}}}}}LINUCSPDB-CARE
#3: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1114.016 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-2DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-1-3/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][b-D-GlcpNAc]{}}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#4: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L- ...alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-alpha-L-idopyranuronic acid


Type: oligosaccharide / Mass: 1446.167 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LIdopAa1-4DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4LIdopAa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,7,6/[a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O]/1-2-1-2-1-2-1/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1WURCSPDB2Glycan 1.1.0
[][a-L-IdopA]{[(4+1)][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{[(4+1)][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{[(4+1)][a-D-GlcpNSO3]{[(4+1)][a-L-IdopA]{}}}}}}}LINUCSPDB-CARE
#6: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#8: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#10: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 5 types, 377 molecules

#9: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: Ca
#11: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 11
Source method: isolated from a genetically manipulated source
Formula: C3H8O3
#12: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#13: Chemical ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400


Mass: 282.331 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C12H26O7 / Comment: precipitant*YM
#14: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 362 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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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: 3.11 Å3/Da / Density % sol: 60.4 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.1M Na acetate pH 5.5, 24% MPEG 5K and 0.1 M MES pH 6.5, 1.25 M lithium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.97914 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 2, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97914 Å / Relative weight: 1
ReflectionResolution: 2.45→49.06 Å / Num. obs: 51003 / % possible obs: 100 % / Redundancy: 14.3 % / Biso Wilson estimate: 41.6 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 17.4
Reflection shellResolution: 2.45→2.5 Å / Rmerge(I) obs: 1.63 / Mean I/σ(I) obs: 1.6 / % possible all: 100

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Processing

Software
NameVersionClassification
REFMAC5.8.0222refinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6HZZ

6hzz


Resolution: 2.45→49.06 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.937 / SU B: 16.012 / SU ML: 0.18 / Cross valid method: THROUGHOUT / ESU R: 0.351 / ESU R Free: 0.232 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.218 2671 5 %RANDOM
Rwork0.173 ---
obs0.175 51003 99.9 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 54.73 Å2
Baniso -1Baniso -2Baniso -3
1-0.02 Å20.01 Å20 Å2
2--0.02 Å20 Å2
3----0.05 Å2
Refinement stepCycle: LAST / Resolution: 2.45→49.06 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8289 0 569 362 9220
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.0149155
X-RAY DIFFRACTIONr_bond_other_d0.0010.0178039
X-RAY DIFFRACTIONr_angle_refined_deg1.6831.74812453
X-RAY DIFFRACTIONr_angle_other_deg0.9781.7118933
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.37951038
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.88822.129451
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.027151466
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.7641548
X-RAY DIFFRACTIONr_chiral_restr0.0790.21274
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.029760
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021759
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.9793.4064119
X-RAY DIFFRACTIONr_mcbond_other1.9783.4064118
X-RAY DIFFRACTIONr_mcangle_it3.1765.1045147
X-RAY DIFFRACTIONr_mcangle_other3.1765.1045148
X-RAY DIFFRACTIONr_scbond_it3.1144.2085036
X-RAY DIFFRACTIONr_scbond_other3.1124.2085036
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other4.8886.2047300
X-RAY DIFFRACTIONr_long_range_B_refined6.73241.529958
X-RAY DIFFRACTIONr_long_range_B_other6.73241.5299959
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Ens-ID: 1 / Number: 16402 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.1 Å / Weight position: 0.05

Dom-IDAuth asym-ID
1A
2B
LS refinement shellResolution: 2.45→2.51 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.327 192 -
Rwork0.304 3783 -
obs--99.92 %
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)
10.85910.0962-0.0390.89660.21530.5410.0273-0.01360.0844-0.0241-0.03180.1474-0.0032-0.02260.00450.0586-0.0032-0.03250.0021-0.00710.15210.7034-12.7845-2.9155
21.6230.56750.49861.9972-0.32781.43030.0223-0.0959-0.15730.0852-0.02650.51970.0961-0.23880.00420.0764-0.05620.01450.0663-0.03460.4341-13.9662-39.38891.5204
30.38630.32660.24740.56520.19620.33440.01610.05080.0344-0.04790.0453-0.07410.00710.1427-0.06150.0918-0.00760.0160.0822-0.02080.241341.68395.37662.9694
42.66390.26220.85881.1135-0.2762.70560.06480.3480.1439-0.1826-0.2044-0.5296-0.05880.8090.13950.04470.00060.1130.3620.0790.440776.41617.0843-2.1313
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A102 - 229
2X-RAY DIFFRACTION1A401 - 617
3X-RAY DIFFRACTION2A230 - 400
4X-RAY DIFFRACTION3B102 - 229
5X-RAY DIFFRACTION3B401 - 617
6X-RAY DIFFRACTION4B230 - 400

+
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