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- PDB-7ogu: Plant peptide hormone receptor complex H1C9S1 -

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Basic information

Entry
Database: PDB / ID: 7ogu
TitlePlant peptide hormone receptor complex H1C9S1
Components
  • CLAVATA3/ESR (CLE)-related protein 9
  • Receptor-like protein kinase HSL1
  • Somatic embryogenesis receptor kinase 1
KeywordsPEPTIDE BINDING PROTEIN / Plant receptor LRR pepide hormone / PEPTIDE BINDING PROTEIN Complex
Function / homology
Function and homology information


phloem development / maintenance of root meristem identity / microsporogenesis / cell-cell signaling involved in cell fate commitment / floral organ abscission / pollen maturation / brassinosteroid mediated signaling pathway / embryo development ending in seed dormancy / apoplast / transmembrane receptor protein serine/threonine kinase activity ...phloem development / maintenance of root meristem identity / microsporogenesis / cell-cell signaling involved in cell fate commitment / floral organ abscission / pollen maturation / brassinosteroid mediated signaling pathway / embryo development ending in seed dormancy / apoplast / transmembrane receptor protein serine/threonine kinase activity / receptor serine/threonine kinase binding / Golgi organization / regulation of cell differentiation / hepatocyte growth factor receptor activity / macrophage colony-stimulating factor receptor activity / platelet-derived growth factor alpha-receptor activity / platelet-derived growth factor beta-receptor activity / stem cell factor receptor activity / boss receptor activity / protein tyrosine kinase collagen receptor activity / brain-derived neurotrophic factor receptor activity / transmembrane-ephrin receptor activity / GPI-linked ephrin receptor activity / epidermal growth factor receptor activity / fibroblast growth factor receptor activity / insulin-like growth factor receptor activity / receptor protein-tyrosine kinase / protein autophosphorylation / eukaryotic translation initiation factor 2alpha kinase activity / 3-phosphoinositide-dependent protein kinase activity / DNA-dependent protein kinase activity / ribosomal protein S6 kinase activity / histone H3S10 kinase activity / histone H2AXS139 kinase activity / histone H3S28 kinase activity / histone H4S1 kinase activity / histone H2BS14 kinase activity / histone H3T3 kinase activity / histone H2AS121 kinase activity / Rho-dependent protein serine/threonine kinase activity / histone H2BS36 kinase activity / histone H3S57 kinase activity / histone H2AT120 kinase activity / AMP-activated protein kinase activity / histone H2AS1 kinase activity / histone H3T6 kinase activity / histone H3T11 kinase activity / histone H3T45 kinase activity / non-specific serine/threonine protein kinase / protein phosphorylation / signaling receptor binding / protein serine kinase activity / endoplasmic reticulum membrane / protein-containing complex / mitochondrion / ATP binding / identical protein binding / plasma membrane
Similarity search - Function
CLAVATA3/ESR (CLE)-related protein 9/10/11/12/13 / : / Leucine-rich repeat-containing N-terminal, plant-type / Leucine rich repeat N-terminal domain / Leucine Rich Repeat / Leucine rich repeat / Leucine-rich repeat / Leucine-rich repeat domain superfamily / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase ...CLAVATA3/ESR (CLE)-related protein 9/10/11/12/13 / : / Leucine-rich repeat-containing N-terminal, plant-type / Leucine rich repeat N-terminal domain / Leucine Rich Repeat / Leucine rich repeat / Leucine-rich repeat / Leucine-rich repeat domain superfamily / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
alpha-D-mannopyranose / Somatic embryogenesis receptor kinase 1 / CLAVATA3/ESR (CLE)-related protein 9 / Receptor-like protein kinase HSL1
Similarity search - Component
Biological speciesArabidopsis thaliana (thale cress)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.872 Å
AuthorsRoman, A.O. / Jimenez-Sandoval, P. / Santiago, J.
Funding support Switzerland, 1items
OrganizationGrant numberCountry
Swiss National Science Foundation31003A_173101 Switzerland
CitationJournal: Nat Commun / Year: 2022
Title: HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides.
Authors: Roman, A.O. / Jimenez-Sandoval, P. / Augustin, S. / Broyart, C. / Hothorn, L.A. / Santiago, J.
History
DepositionMay 7, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 16, 2022Provider: repository / Type: Initial release
Revision 1.1Mar 2, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Jan 31, 2024Group: Data collection / Derived calculations / Refinement description
Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
AAA: Receptor-like protein kinase HSL1
BBB: Somatic embryogenesis receptor kinase 1
CCC: CLAVATA3/ESR (CLE)-related protein 9
DDD: Receptor-like protein kinase HSL1
EEE: Somatic embryogenesis receptor kinase 1
FFF: CLAVATA3/ESR (CLE)-related protein 9
GGG: Receptor-like protein kinase HSL1
HHH: Somatic embryogenesis receptor kinase 1
III: CLAVATA3/ESR (CLE)-related protein 9
JJJ: Receptor-like protein kinase HSL1
KKK: Somatic embryogenesis receptor kinase 1
LLL: CLAVATA3/ESR (CLE)-related protein 9
hetero molecules


Theoretical massNumber of molelcules
Total (without water)377,03962
Polymers359,53212
Non-polymers17,50750
Water84747
1
AAA: Receptor-like protein kinase HSL1
BBB: Somatic embryogenesis receptor kinase 1
CCC: CLAVATA3/ESR (CLE)-related protein 9
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,14818
Polymers89,8833
Non-polymers5,26515
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
DDD: Receptor-like protein kinase HSL1
EEE: Somatic embryogenesis receptor kinase 1
FFF: CLAVATA3/ESR (CLE)-related protein 9
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,94516
Polymers89,8833
Non-polymers5,06213
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
GGG: Receptor-like protein kinase HSL1
HHH: Somatic embryogenesis receptor kinase 1
III: CLAVATA3/ESR (CLE)-related protein 9
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,60914
Polymers89,8833
Non-polymers3,72611
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
JJJ: Receptor-like protein kinase HSL1
KKK: Somatic embryogenesis receptor kinase 1
LLL: CLAVATA3/ESR (CLE)-related protein 9
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,33714
Polymers89,8833
Non-polymers3,45411
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)93.962, 169.894, 143.547
Angle α, β, γ (deg.)90.000, 96.744, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11AAA
21DDD
32AAA
42GGG
53AAA
63JJJ
74BBB
84EEE
95BBB
105HHH
116BBB
126KKK
137CCC
147FFF
158DDD
168GGG
179DDD
189JJJ
1910EEE
2010HHH
2111EEE
2211KKK
2312GGG
2412JJJ
2513HHH
2613KKK
2714III
2814LLL

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111SERSERCYSCYSAAAA13 - 6062 - 595
211SERSERCYSCYSDDDD13 - 6062 - 595
322SERSERCYSCYSAAAA13 - 6062 - 595
422SERSERCYSCYSGGGG13 - 6062 - 595
533SERSERGLYGLYAAAA13 - 6042 - 593
633SERSERGLYGLYJJJJ13 - 6042 - 593
744ASNASNPROPROBBBB27 - 2118 - 192
844ASNASNPROPROEEEE27 - 2118 - 192
955ASNASNPROPROBBBB27 - 2118 - 192
1055ASNASNPROPROHHHH27 - 2118 - 192
1166ASNASNPROPROBBBB27 - 2118 - 192
1266ASNASNPROPROKKKK27 - 2118 - 192
1377ARGARGASNASNCCCC109 - 1201 - 12
1477ARGARGASNASNFFFF109 - 1201 - 12
1588SERSERCYSCYSDDDD13 - 6062 - 595
1688SERSERCYSCYSGGGG13 - 6062 - 595
1799SERSERGLYGLYDDDD13 - 6042 - 593
1899SERSERGLYGLYJJJJ13 - 6042 - 593
191010ASNASNPROPROEEEE27 - 2118 - 192
201010ASNASNPROPROHHHH27 - 2118 - 192
211111ASNASNPROPROEEEE27 - 2118 - 192
221111ASNASNPROPROKKKK27 - 2118 - 192
231212SERSERGLYGLYGGGG13 - 6042 - 593
241212SERSERGLYGLYJJJJ13 - 6042 - 593
251313ASNASNPROPROHHHH27 - 2118 - 192
261313ASNASNPROPROKKKK27 - 2118 - 192
271414LEULEUASNASNIIII110 - 1202 - 12
281414LEULEUASNASNLLLL110 - 1202 - 12

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6
4Local NCS retraints between domains: 7 8
5Local NCS retraints between domains: 9 10
6Local NCS retraints between domains: 11 12
7Local NCS retraints between domains: 13 14
8Local NCS retraints between domains: 15 16
9Local NCS retraints between domains: 17 18
10Local NCS retraints between domains: 19 20
11Local NCS retraints between domains: 21 22
12Local NCS retraints between domains: 23 24
13Local NCS retraints between domains: 25 26
14Local NCS retraints between domains: 27 28

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Components

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Protein , 2 types, 8 molecules AAADDDGGGJJJBBBEEEHHHKKK

#1: Protein
Receptor-like protein kinase HSL1 / Protein HAESA-LIKE1


Mass: 66569.797 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Gene: HSL1, At1g28440, F3M18.12 / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: Q9SGP2, non-specific serine/threonine protein kinase
#2: Protein
Somatic embryogenesis receptor kinase 1 / AtSERK1 / Somatic embryogenesis receptor-like kinase 1


Mass: 21978.709 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Gene: SERK1, At1g71830, F14O23.21, F14O23_24 / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: Q94AG2, receptor protein-tyrosine kinase, non-specific serine/threonine protein kinase

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Protein/peptide , 1 types, 4 molecules CCCFFFIIILLL

#3: Protein/peptide
CLAVATA3/ESR (CLE)-related protein 9


Mass: 1334.482 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Gene: CLE9, At1g26600, T1K7.3 / Production host: synthetic construct (others) / References: UniProt: Q9FZE4

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Sugars , 8 types, 42 molecules

#4: 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.: 18
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
#5: 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.: 3
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
#6: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#7: 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.: 5
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
#8: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#9: Polysaccharide alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-6DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#10: Sugar ChemComp-MAN / alpha-D-mannopyranose / alpha-D-mannose / D-mannose / mannose


Type: D-saccharide, alpha linking / Mass: 180.156 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H12O6
IdentifierTypeProgram
DManpaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
a-D-mannopyranoseCOMMON NAMEGMML 1.0
a-D-ManpIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
ManSNFG CARBOHYDRATE SYMBOLGMML 1.0
#11: 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.: 12 / Source method: obtained synthetically / 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 , 2 types, 55 molecules

#12: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Na
#13: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 47 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 3.16 Å3/Da / Density % sol: 61.13 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5 / Details: 0.2 M K/Na tartrate 20% w/v PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.000029 Å
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Feb 21, 2020
RadiationMonochromator: DCCM / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.000029 Å / Relative weight: 1
ReflectionResolution: 2.87→49.095 Å / Num. obs: 101500 / % possible obs: 99.6 % / Redundancy: 6.9 % / CC1/2: 0.996 / Rmerge(I) obs: 0.211 / Rpim(I) all: 0.132 / Rrim(I) all: 0.25 / Net I/σ(I): 7.5
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all
15.73-49.096.50.02862810.0170.033
2.87-2.926.71.68446490.541.0611.995

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
Aimless0.7.4data scaling
XDSdata reduction
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5IXO

5ixo


Resolution: 2.872→49.095 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.906 / SU B: 22.531 / SU ML: 0.38 / Cross valid method: FREE R-VALUE / ESU R Free: 0.387
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2622 5185 5.11 %
Rwork0.2382 96287 -
all0.239 --
obs-101472 99.621 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 52.948 Å2
Baniso -1Baniso -2Baniso -3
1-8.384 Å20 Å2-0.06 Å2
2---3.518 Å2-0 Å2
3----4.72 Å2
Refinement stepCycle: LAST / Resolution: 2.872→49.095 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23182 0 1147 47 24376
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.01324960
X-RAY DIFFRACTIONr_bond_other_d0.0010.01722643
X-RAY DIFFRACTIONr_ext_dist_refined_d0.170.1417890
X-RAY DIFFRACTIONr_angle_refined_deg1.3081.6934226
X-RAY DIFFRACTIONr_angle_other_deg1.2871.62752282
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.7255.0253585
X-RAY DIFFRACTIONr_dihedral_angle_other_1_deg32.19520112
X-RAY DIFFRACTIONr_dihedral_angle_2_deg41.85325.388991
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.79715.3263754
X-RAY DIFFRACTIONr_dihedral_angle_other_3_deg6.178203
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.9051556
X-RAY DIFFRACTIONr_chiral_restr0.0520.23536
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0228335
X-RAY DIFFRACTIONr_gen_planes_other0.0020.025043
X-RAY DIFFRACTIONr_nbd_refined0.180.24659
X-RAY DIFFRACTIONr_symmetry_nbd_other0.190.222403
X-RAY DIFFRACTIONr_nbtor_refined0.1610.212603
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0860.212434
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1260.2441
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.0050.21
X-RAY DIFFRACTIONr_metal_ion_refined0.1520.22
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.2250.225
X-RAY DIFFRACTIONr_nbd_other0.2080.287
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.2210.214
X-RAY DIFFRACTIONr_xyhbond_nbd_other0.0640.22
X-RAY DIFFRACTIONr_mcbond_it2.3335.70812660
X-RAY DIFFRACTIONr_mcbond_other2.3335.70812659
X-RAY DIFFRACTIONr_mcangle_it3.7888.5615812
X-RAY DIFFRACTIONr_mcangle_other3.7888.55915813
X-RAY DIFFRACTIONr_scbond_it2.7056.06412300
X-RAY DIFFRACTIONr_scbond_other2.7056.06412300
X-RAY DIFFRACTIONr_scangle_it4.1399.00918407
X-RAY DIFFRACTIONr_scangle_other4.1399.00918407
X-RAY DIFFRACTIONr_lrange_it7.988210.457424627
X-RAY DIFFRACTIONr_lrange_other7.988210.458424618
X-RAY DIFFRACTIONr_ncsr_local_group_10.0530.0518381
X-RAY DIFFRACTIONr_ncsr_local_group_20.0590.0518246
X-RAY DIFFRACTIONr_ncsr_local_group_30.0520.0518212
X-RAY DIFFRACTIONr_ncsr_local_group_40.0430.055743
X-RAY DIFFRACTIONr_ncsr_local_group_50.0510.055733
X-RAY DIFFRACTIONr_ncsr_local_group_60.0450.055756
X-RAY DIFFRACTIONr_ncsr_local_group_70.0760.05212
X-RAY DIFFRACTIONr_ncsr_local_group_80.0460.0518323
X-RAY DIFFRACTIONr_ncsr_local_group_90.0540.0518132
X-RAY DIFFRACTIONr_ncsr_local_group_100.0470.055777
X-RAY DIFFRACTIONr_ncsr_local_group_110.0490.055730
X-RAY DIFFRACTIONr_ncsr_local_group_120.0560.0518012
X-RAY DIFFRACTIONr_ncsr_local_group_130.0520.055768
X-RAY DIFFRACTIONr_ncsr_local_group_140.0660.05205
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AAAX-RAY DIFFRACTIONLocal ncs0.052850.05011
12DDDX-RAY DIFFRACTIONLocal ncs0.052850.05011
23AAAX-RAY DIFFRACTIONLocal ncs0.05880.05011
24GGGX-RAY DIFFRACTIONLocal ncs0.05880.05011
35AAAX-RAY DIFFRACTIONLocal ncs0.051690.05011
36JJJX-RAY DIFFRACTIONLocal ncs0.051690.05011
47BBBX-RAY DIFFRACTIONLocal ncs0.043330.05012
48EEEX-RAY DIFFRACTIONLocal ncs0.043330.05012
59BBBX-RAY DIFFRACTIONLocal ncs0.050970.05011
510HHHX-RAY DIFFRACTIONLocal ncs0.050970.05011
611BBBX-RAY DIFFRACTIONLocal ncs0.044540.05011
612KKKX-RAY DIFFRACTIONLocal ncs0.044540.05011
713CCCX-RAY DIFFRACTIONLocal ncs0.075550.05005
714FFFX-RAY DIFFRACTIONLocal ncs0.075550.05005
815DDDX-RAY DIFFRACTIONLocal ncs0.045840.05011
816GGGX-RAY DIFFRACTIONLocal ncs0.045840.05011
917DDDX-RAY DIFFRACTIONLocal ncs0.053530.05011
918JJJX-RAY DIFFRACTIONLocal ncs0.053530.05011
1019EEEX-RAY DIFFRACTIONLocal ncs0.046720.05011
1020HHHX-RAY DIFFRACTIONLocal ncs0.046720.05011
1121EEEX-RAY DIFFRACTIONLocal ncs0.04880.05011
1122KKKX-RAY DIFFRACTIONLocal ncs0.04880.05011
1223GGGX-RAY DIFFRACTIONLocal ncs0.056490.05011
1224JJJX-RAY DIFFRACTIONLocal ncs0.056490.05011
1325HHHX-RAY DIFFRACTIONLocal ncs0.052030.05011
1326KKKX-RAY DIFFRACTIONLocal ncs0.052030.05011
1427IIIX-RAY DIFFRACTIONLocal ncs0.066370.05007
1428LLLX-RAY DIFFRACTIONLocal ncs0.066370.05007
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRfactor allNum. reflection allFsc freeFsc work% reflection obs (%)WRfactor Rwork
2.872-2.9470.3953770.39468500.39475290.5330.51795.98880.383
2.947-3.0270.3873460.38269160.38272640.4990.51699.97250.37
3.027-3.1150.3583510.36367540.36271080.4710.48199.95780.348
3.115-3.210.3373610.33265160.33368790.6550.66399.97090.313
3.21-3.3150.3263750.30563130.30666880.7720.7681000.286
3.315-3.4310.3023420.29361070.29364500.8160.81699.98450.272
3.431-3.5590.3023060.2659210.26262300.8570.86399.95180.234
3.559-3.7040.2543230.23757110.23860350.8910.89999.98340.213
3.704-3.8680.2392860.2254870.22157740.9140.91799.98270.196
3.868-4.0550.2142850.19852660.19955560.9340.93799.910.176
4.055-4.2730.2352730.17449660.17752440.9290.94799.90460.153
4.273-4.530.1872490.16347060.16549630.950.95599.83880.145
4.53-4.840.1922160.15744360.15946540.9520.9699.9570.137
4.84-5.2230.2032500.16941270.17143870.9490.95799.77210.148
5.223-5.7150.2331900.20438150.20540080.9330.93999.92510.18
5.715-6.3790.2681700.22334650.22536380.9090.92399.91750.2
6.379-7.3450.2511470.19430930.19632440.9310.94199.87670.174
7.345-8.9460.2531650.23425810.23527490.9140.91699.89090.214
8.946-12.4470.221240.22220260.22221530.9510.94999.86070.213
12.447-49.0950.258490.24512320.24612840.940.95999.76640.246

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