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- PDB-4tnv: C. elegans glutamate-gated chloride channel (GluCl) in complex wi... -

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Basic information

Entry
Database: PDB / ID: 4tnv
TitleC. elegans glutamate-gated chloride channel (GluCl) in complex with Fab in a non-conducting conformation
Components
  • (Mouse monoclonal Fab fragment, ...) x 2
  • Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
KeywordsTransport Protein/immune System / membrane protein / ligand-gated ion channel / neurotransmitter receptor / Cys-loop receptor / Transport Protein-immune System complex
Function / homology
Function and homology information


extracellularly glutamate-gated chloride channel activity / Neurotransmitter receptors and postsynaptic signal transmission / locomotion involved in locomotory behavior / glutamate binding / protein complex oligomerization / chloride transmembrane transport / transmembrane signaling receptor activity / postsynaptic membrane / identical protein binding / plasma membrane
Similarity search - Function
Glutamate gated chloride channel, transmembrane domain / Neurotransmitter-gated ion-channel transmembrane domain / Acetylcholine Binding Protein; Chain: A, / Neurotransmitter-gated ion-channel ligand-binding domain / Gamma-aminobutyric acid A receptor/Glycine receptor alpha / Neurotransmitter-gated ion-channel transmembrane domain / Neurotransmitter-gated ion-channel transmembrane region / Neurotransmitter-gated ion-channel, conserved site / Neurotransmitter-gated ion-channels signature. / Neurotransmitter-gated ion-channel transmembrane domain superfamily ...Glutamate gated chloride channel, transmembrane domain / Neurotransmitter-gated ion-channel transmembrane domain / Acetylcholine Binding Protein; Chain: A, / Neurotransmitter-gated ion-channel ligand-binding domain / Gamma-aminobutyric acid A receptor/Glycine receptor alpha / Neurotransmitter-gated ion-channel transmembrane domain / Neurotransmitter-gated ion-channel transmembrane region / Neurotransmitter-gated ion-channel, conserved site / Neurotransmitter-gated ion-channels signature. / Neurotransmitter-gated ion-channel transmembrane domain superfamily / Neuronal acetylcholine receptor / Neurotransmitter-gated ion-channel / Neurotransmitter-gated ion-channel ligand-binding domain / Neurotransmitter-gated ion-channel ligand-binding domain superfamily / Neurotransmitter-gated ion-channel ligand binding domain / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Distorted Sandwich / Immunoglobulins / Up-down Bundle / Immunoglobulin-like / Sandwich / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology
CITRATE ANION / Glutamate-gated chloride channel alpha
Similarity search - Component
Biological speciesCaenorhabditis elegans (invertebrata)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.6 Å
AuthorsAlthoff, T. / Hibbs, R.E. / Banerjee, S. / Gouaux, E.
Funding support United States, Germany, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)5 R01 GM100400 United States
German Research Foundation (DFG)AL 1725-1/1 Germany
National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)F32NS061404 United States
Citation
Journal: Nature / Year: 2014
Title: X-ray structures of GluCl in apo states reveal a gating mechanism of Cys-loop receptors.
Authors: Althoff, T. / Hibbs, R.E. / Banerjee, S. / Gouaux, E.
#1: Journal: Nature / Year: 2011
Title: Principles of activation and permeation in an anion-selective Cys-loop receptor.
Authors: Hibbs, R.E. / Gouaux, E.
History
DepositionJun 5, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 13, 2014Provider: repository / Type: Initial release
Revision 1.1Sep 3, 2014Group: Database references
Revision 1.2Sep 27, 2017Group: Author supporting evidence / Database references ...Author supporting evidence / Database references / Derived calculations / Other / Source and taxonomy / Structure summary
Category: citation / entity ...citation / entity / entity_src_gen / entity_src_nat / pdbx_audit_support / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _entity.pdbx_description ..._citation.journal_id_CSD / _entity.pdbx_description / _entity_src_gen.pdbx_alt_source_flag / _entity_src_nat.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Dec 18, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Jul 29, 2020Group: Data collection / Derived calculations ...Data collection / Derived calculations / Refinement description / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / refine_hist / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / 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_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_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 1.6Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
B: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
C: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
D: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
E: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
F: Mouse monoclonal Fab fragment, heavy chain
G: Mouse monoclonal Fab fragment, heavy chain
H: Mouse monoclonal Fab fragment, heavy chain
K: Mouse monoclonal Fab fragment, light chain
L: Mouse monoclonal Fab fragment, light chain
N: Mouse monoclonal Fab fragment, light chain
O: Mouse monoclonal Fab fragment, light chain
P: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
Q: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
R: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
S: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
T: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
U: Mouse monoclonal Fab fragment, heavy chain
V: Mouse monoclonal Fab fragment, heavy chain
W: Mouse monoclonal Fab fragment, heavy chain
X: Mouse monoclonal Fab fragment, heavy chain
Y: Mouse monoclonal Fab fragment, heavy chain
Z: Mouse monoclonal Fab fragment, light chain
f: Mouse monoclonal Fab fragment, light chain
g: Mouse monoclonal Fab fragment, light chain
h: Mouse monoclonal Fab fragment, light chain
i: Mouse monoclonal Fab fragment, light chain
J: Mouse monoclonal Fab fragment, heavy chain
I: Mouse monoclonal Fab fragment, heavy chain
M: Mouse monoclonal Fab fragment, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)878,62354
Polymers870,85530
Non-polymers7,76724
Water00
1
A: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
B: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
C: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
D: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
E: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
F: Mouse monoclonal Fab fragment, heavy chain
G: Mouse monoclonal Fab fragment, heavy chain
H: Mouse monoclonal Fab fragment, heavy chain
K: Mouse monoclonal Fab fragment, light chain
L: Mouse monoclonal Fab fragment, light chain
N: Mouse monoclonal Fab fragment, light chain
O: Mouse monoclonal Fab fragment, light chain
J: Mouse monoclonal Fab fragment, heavy chain
I: Mouse monoclonal Fab fragment, heavy chain
M: Mouse monoclonal Fab fragment, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)439,27626
Polymers435,42815
Non-polymers3,84811
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
P: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
Q: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
R: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
S: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
T: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
U: Mouse monoclonal Fab fragment, heavy chain
V: Mouse monoclonal Fab fragment, heavy chain
W: Mouse monoclonal Fab fragment, heavy chain
X: Mouse monoclonal Fab fragment, heavy chain
Y: Mouse monoclonal Fab fragment, heavy chain
Z: Mouse monoclonal Fab fragment, light chain
f: Mouse monoclonal Fab fragment, light chain
g: Mouse monoclonal Fab fragment, light chain
h: Mouse monoclonal Fab fragment, light chain
i: Mouse monoclonal Fab fragment, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)439,34728
Polymers435,42815
Non-polymers3,91913
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)455.810, 195.680, 196.180
Angle α, β, γ (deg.)90.00, 93.15, 90.00
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A and (resseq 1:300 )
21chain B and (resseq 1:300 )
31chain C and (resseq 1:300 )
41chain D and (resseq 1:300 )
51chain E and (resseq 1:300 )
61chain P and (resseq 1:300 )
71chain Q and (resseq 1:300 )
81chain R and (resseq 1:300 )
91chain S and (resseq 1:300 )
101chain T and (resseq 1:300 )
12chain A and (resseq 314:340 )
22chain B and (resseq 314:340 )
32chain C and (resseq 314:340 )
42chain D and (resseq 314:340 )
52chain E and (resseq 314:340 )
62chain P and (resseq 314:340 )
72chain Q and (resseq 314:340 )
82chain R and (resseq 314:340 )
92chain S and (resseq 314:340 )
102chain T and (resseq 314:340 )
13chain F and (resseq 1:120 )
23chain G and (resseq 1:120 )
33chain H and (resseq 1:120 )
43chain I and (resseq 1:120 )
53chain J and (resseq 1:120 )
63chain U and (resseq 1:120 )
73chain V and (resseq 1:120 )
83chain W and (resseq 1:120 )
93chain X and (resseq 1:120 )
103chain Y and (resseq 1:120 )
14chain K and (resseq 1:108 )
24chain L and (resseq 1:108 )
34chain M and (resseq 1:108 )
44chain N and (resseq 1:108 )
54chain O and (resseq 1:108 )
64chain Z and (resseq 1:108 )
74chain f and (resseq 1:108 )
84chain g and (resseq 1:108 )
94chain h and (resseq 1:108 )
104chain i and (resseq 1:108 )

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11SERSERILEILEchain A and (resseq 1:300 )AA1 - 3001 - 300
21SERSERILEILEchain B and (resseq 1:300 )BB1 - 3001 - 300
31SERSERILEILEchain C and (resseq 1:300 )CC1 - 3001 - 300
41SERSERILEILEchain D and (resseq 1:300 )DD1 - 3001 - 300
51SERSERILEILEchain E and (resseq 1:300 )EE1 - 3001 - 300
61SERSERILEILEchain P and (resseq 1:300 )PM1 - 3001 - 300
71SERSERILEILEchain Q and (resseq 1:300 )QN1 - 3001 - 300
81SERSERILEILEchain R and (resseq 1:300 )RO1 - 3001 - 300
91SERSERILEILEchain S and (resseq 1:300 )SP1 - 3001 - 300
101SERSERILEILEchain T and (resseq 1:300 )TQ1 - 3001 - 300
12ARGARGHISHISchain A and (resseq 314:340 )AA314 - 340314 - 340
22ARGARGHISHISchain B and (resseq 314:340 )BB314 - 340314 - 340
32ARGARGHISHISchain C and (resseq 314:340 )CC314 - 340314 - 340
42ARGARGHISHISchain D and (resseq 314:340 )DD314 - 340314 - 340
52ARGARGHISHISchain E and (resseq 314:340 )EE314 - 340314 - 340
62ARGARGHISHISchain P and (resseq 314:340 )PM314 - 340314 - 340
72ARGARGHISHISchain Q and (resseq 314:340 )QN314 - 340314 - 340
82ARGARGHISHISchain R and (resseq 314:340 )RO314 - 340314 - 340
92ARGARGHISHISchain S and (resseq 314:340 )SP314 - 340314 - 340
102ARGARGHISHISchain T and (resseq 314:340 )TQ314 - 340314 - 340
13GLUGLUVALVALchain F and (resseq 1:120 )FF1 - 1201 - 120
23GLUGLUVALVALchain G and (resseq 1:120 )GG1 - 1201 - 120
33GLUGLUVALVALchain H and (resseq 1:120 )HH1 - 1201 - 120
43GLUGLUVALVALchain I and (resseq 1:120 )ICA1 - 1201 - 120
53GLUGLUVALVALchain J and (resseq 1:120 )JBA1 - 1201 - 120
63GLUGLUVALVALchain U and (resseq 1:120 )UR1 - 1201 - 120
73GLUGLUVALVALchain V and (resseq 1:120 )VS1 - 1201 - 120
83GLUGLUVALVALchain W and (resseq 1:120 )WT1 - 1201 - 120
93GLUGLUVALVALchain X and (resseq 1:120 )XU1 - 1201 - 120
103GLUGLUVALVALchain Y and (resseq 1:120 )YV1 - 1201 - 120
14GLNGLNVALVALchain K and (resseq 1:108 )KI1 - 1081 - 108
24GLNGLNVALVALchain L and (resseq 1:108 )LJ1 - 1081 - 108
34GLNGLNVALVALchain M and (resseq 1:108 )MDA1 - 1081 - 108
44GLNGLNVALVALchain N and (resseq 1:108 )NK1 - 1081 - 108
54GLNGLNVALVALchain O and (resseq 1:108 )OL1 - 1081 - 108
64GLNGLNVALVALchain Z and (resseq 1:108 )ZW1 - 1081 - 108
74GLNGLNVALVALchain f and (resseq 1:108 )fX1 - 1081 - 108
84GLNGLNVALVALchain g and (resseq 1:108 )gY1 - 1081 - 108
94GLNGLNVALVALchain h and (resseq 1:108 )hZ1 - 1081 - 108
104GLNGLNVALVALchain i and (resseq 1:108 )iAA1 - 1081 - 108

NCS ensembles :
ID
1
2
3
4

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Components

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Protein , 1 types, 10 molecules ABCDEPQRST

#1: Protein
Avermectin-sensitive glutamate-gated chloride channel GluCl alpha / Protein GLC-1


Mass: 39636.629 Da / Num. of mol.: 10 / Fragment: UNP residues 62-363,UNP residues 422-455
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Caenorhabditis elegans (invertebrata) / Gene: glc-1, CELE_F11A5.10, F11A5.10 / Plasmid: pFastBac1 / Cell line (production host): Sf9 / Organ (production host): Ovary / Production host: Spodoptera frugiperda (fall armyworm) / Tissue (production host): Ovary / References: UniProt: G5EBR3

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Antibody , 2 types, 20 molecules FGHUVWXYJIKLNOZfghiM

#2: Antibody
Mouse monoclonal Fab fragment, heavy chain


Mass: 24297.170 Da / Num. of mol.: 10 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse) / Cell line: Hybridoma
#3: Antibody
Mouse monoclonal Fab fragment, light chain


Mass: 23151.738 Da / Num. of mol.: 10 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse) / Cell line: Hybridoma

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Sugars , 2 types, 20 molecules

#4: 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.: 10 / 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
#5: Sugar
ChemComp-LMT / DODECYL-BETA-D-MALTOSIDE


Type: D-saccharide / Mass: 510.615 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C24H46O11 / Comment: detergent*YM

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Non-polymers , 2 types, 4 molecules

#6: Chemical ChemComp-FLC / CITRATE ANION


Mass: 189.100 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H5O7
#7: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl

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Details

Has protein modificationY
Sequence detailsUNP G5EBR3 residues 364-421 are replaced with residues AGT

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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: 5.02 Å3/Da / Density % sol: 75.48 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 35-36% pentaerythritol propoxylate (5/4 PO/OH), 50 mM sodium citrate pH 5.5, 100 mM potassium chloride

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9793 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 18, 2011
Details: Mirrors: bent cylinders, stripes of Pt, Rh and clear
RadiationMonochromator: Cryo-cooled double Si(111) crystal monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 3.6→58.44 Å / Num. obs: 175651 / % possible obs: 88.4 % / Redundancy: 1.85 % / Rmerge(I) obs: 0.155 / Net I/σ(I): 5.82
Reflection shellResolution: 3.6→3.64 Å / Redundancy: 1.54 % / Rmerge(I) obs: 0.563 / Mean I/σ(I) obs: 1.37 / % possible all: 78.9

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: 1.9_1692)refinement
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling
XDSdata reduction
XSCALEdata scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3RHW

3rhw


Resolution: 3.6→58.438 Å / SU ML: 0.75 / Cross valid method: FREE R-VALUE / σ(F): 1.39 / Phase error: 33.11 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2829 8778 5 %random
Rwork0.2611 ---
obs0.2622 175580 88.34 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.6→58.438 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms60008 0 400 0 60408
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00462049
X-RAY DIFFRACTIONf_angle_d0.78384673
X-RAY DIFFRACTIONf_dihedral_angle_d11.15521778
X-RAY DIFFRACTIONf_chiral_restr0.0319851
X-RAY DIFFRACTIONf_plane_restr0.00510524
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A2360X-RAY DIFFRACTIONPOSITIONAL0.013
12B2360X-RAY DIFFRACTIONPOSITIONAL0.013
13C2360X-RAY DIFFRACTIONPOSITIONAL0.012
14D2360X-RAY DIFFRACTIONPOSITIONAL0.012
15E2360X-RAY DIFFRACTIONPOSITIONAL0.012
16P2360X-RAY DIFFRACTIONPOSITIONAL0.014
17Q2360X-RAY DIFFRACTIONPOSITIONAL0.013
18R2360X-RAY DIFFRACTIONPOSITIONAL0.013
19S2360X-RAY DIFFRACTIONPOSITIONAL0.017
110T2360X-RAY DIFFRACTIONPOSITIONAL0.013
21A237X-RAY DIFFRACTIONPOSITIONAL0.011
22B237X-RAY DIFFRACTIONPOSITIONAL0.011
23C237X-RAY DIFFRACTIONPOSITIONAL0.01
24D237X-RAY DIFFRACTIONPOSITIONAL0.01
25E237X-RAY DIFFRACTIONPOSITIONAL0.012
26P237X-RAY DIFFRACTIONPOSITIONAL0.013
27Q237X-RAY DIFFRACTIONPOSITIONAL0.013
28R237X-RAY DIFFRACTIONPOSITIONAL0.013
29S237X-RAY DIFFRACTIONPOSITIONAL0.014
210T237X-RAY DIFFRACTIONPOSITIONAL0.012
31F949X-RAY DIFFRACTIONPOSITIONAL0.104
32G949X-RAY DIFFRACTIONPOSITIONAL0.104
33H949X-RAY DIFFRACTIONPOSITIONAL0.148
34I949X-RAY DIFFRACTIONPOSITIONAL0.104
35J949X-RAY DIFFRACTIONPOSITIONAL0.237
36U949X-RAY DIFFRACTIONPOSITIONAL0.104
37V949X-RAY DIFFRACTIONPOSITIONAL0.104
38W949X-RAY DIFFRACTIONPOSITIONAL0.104
39X949X-RAY DIFFRACTIONPOSITIONAL0.104
310Y949X-RAY DIFFRACTIONPOSITIONAL0.012
41K804X-RAY DIFFRACTIONPOSITIONAL0.439
42L804X-RAY DIFFRACTIONPOSITIONAL0.439
43M804X-RAY DIFFRACTIONPOSITIONAL0.165
44N804X-RAY DIFFRACTIONPOSITIONAL0.192
45O804X-RAY DIFFRACTIONPOSITIONAL0.236
46Z804X-RAY DIFFRACTIONPOSITIONAL0.235
47f804X-RAY DIFFRACTIONPOSITIONAL0.167
48g804X-RAY DIFFRACTIONPOSITIONAL0.237
49h804X-RAY DIFFRACTIONPOSITIONAL0.169
410i804X-RAY DIFFRACTIONPOSITIONAL0.242
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.6-3.64090.40092590.40874929X-RAY DIFFRACTION78
3.6409-3.68370.41412620.41184960X-RAY DIFFRACTION79
3.6837-3.72860.40452610.40014976X-RAY DIFFRACTION80
3.7286-3.77580.41682690.39635100X-RAY DIFFRACTION81
3.7758-3.82550.39342660.39035048X-RAY DIFFRACTION81
3.8255-3.87790.39162670.38515088X-RAY DIFFRACTION81
3.8779-3.93330.40852710.38375152X-RAY DIFFRACTION83
3.9333-3.9920.39292760.37385234X-RAY DIFFRACTION83
3.992-4.05430.37192810.36585336X-RAY DIFFRACTION85
4.0543-4.12080.33462840.33565403X-RAY DIFFRACTION86
4.1208-4.19180.32372930.32445561X-RAY DIFFRACTION88
4.1918-4.2680.33372940.32255594X-RAY DIFFRACTION89
4.268-4.35010.34852940.31565588X-RAY DIFFRACTION89
4.3501-4.43890.31352980.29425652X-RAY DIFFRACTION90
4.4389-4.53540.26143020.28375739X-RAY DIFFRACTION92
4.5354-4.64080.293010.2675719X-RAY DIFFRACTION91
4.6408-4.75680.2553050.25665806X-RAY DIFFRACTION92
4.7568-4.88540.2633070.24595818X-RAY DIFFRACTION92
4.8854-5.02910.25343060.23675821X-RAY DIFFRACTION93
5.0291-5.19130.25513080.23815861X-RAY DIFFRACTION93
5.1913-5.37670.26733090.24915861X-RAY DIFFRACTION93
5.3767-5.59180.27493100.24695889X-RAY DIFFRACTION93
5.5918-5.84610.26663070.24295834X-RAY DIFFRACTION93
5.8461-6.1540.26463090.25175865X-RAY DIFFRACTION93
6.154-6.53910.27593070.24135840X-RAY DIFFRACTION92
6.5391-7.04320.25863090.24465867X-RAY DIFFRACTION93
7.0432-7.75050.27413110.21635913X-RAY DIFFRACTION93
7.7505-8.86870.22613090.1915872X-RAY DIFFRACTION93
8.8687-11.16090.1693100.15335881X-RAY DIFFRACTION93
11.1609-58.44590.2852930.24025595X-RAY DIFFRACTION86
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)
12.02920.62891.48862.37541.07983.3227-0.05-0.36270.15150.2841-0.269-0.1372-0.5361-0.00680.33120.681-0.03980.01370.78360.23721.0702-65.3085-31.505614.0097
22.8517-0.61020.25521.2782-0.90762.9897-0.2130.06510.28550.1705-0.3051-0.3294-0.12720.81430.5020.74910.0116-0.00310.80780.17250.9016-84.9197-31.283830.5929
32.1264-0.33641.24731.93110.19753.6920.26860.08080.0030.4527-0.0358-0.42330.08770.6616-0.1421.075-0.15450.07330.8788-0.10670.7483-91.0812-6.911534.773
41.4322-0.12720.91921.3495-0.45423.83750.3881-0.2658-0.5430.4305-0.1677-0.16180.28950.0051-0.1871.0895-0.3723-0.10620.9086-0.1391.1894-75.30537.915721.1687
51.84740.2550.211.54060.33592.869-0.1482-0.67140.07780.1014-0.1775-0.048-0.1380.0150.38730.6999-0.1582-0.07660.95980.06531.1881-59.3285-7.53978.4657
61.7572-0.009-0.27540.97830.92312.07320.5116-0.8362-0.27220.5848-0.5190.22120.0692-0.06990.03761.3871-0.29610.08511.52120.0921.1955-133.7583-40.144947.0154
70.8673-0.52340.03221.31070.35831.09860.4299-0.13290.9192-0.69070.1064-0.683-1.0574-0.2918-0.23642.0441-0.02850.45041.10230.07521.3555-124.105433.979435.6571
81.43830.3740.51194.0077-0.58051.71820.5173-0.0587-0.2026-0.1512-0.26820.66940.334-0.2812-0.22510.70220.018-0.00930.84470.11281.1299-80.5595-80.57121.8069
92.53740.1265-1.30141.9437-1.23242.23580.3241-0.0880.26060.3689-0.6213-0.6414-0.55620.43430.32591.2191-0.1809-0.13090.99560.0111.331-61.987842.4088-15.7129
102.6887-1.1448-1.18961.33611.65882.2144-0.2053-0.181-0.2059-0.3188-0.15570.3973-0.6752-0.34850.01481.58980.08370.20291.0245-0.02521.0994-136.651622.691739.2391
110.1687-0.5502-0.10594.55190.12371.72350.31980.2074-0.2795-1.06810.090.33910.37680.0487-0.36840.95210.2227-0.1650.85850.14151.0681-71.8626-78.7659-13.3333
121.08551.196-0.29681.30550.18541.16290.0724-0.5141-0.70430.6397-0.4634-0.16390.4044-0.02760.2091.4923-0.08690.07741.12630.21111.5258-133.0558-55.488639.0465
130.9352-0.2427-0.51822.3499-1.04210.65380.1980.10210.37540.51570.0083-0.5178-0.6798-0.0632-0.0661.0822-0.225-0.06940.9564-0.1751.082-76.569851.4825-11.8144
140.6663-0.32670.38721.67790.53583.71260.0175-0.0622-0.01360.18720.05930.0267-0.04330.2721-0.1270.68260.12160.07981.00650.00460.7246-50.431996.970468.6049
152.4470.02831.29171.5326-0.37473.0888-0.1251-0.47730.07660.02990.1110.1899-0.08010.02650.01060.6236-0.01140.05930.90030.05690.8582-52.309971.519469.9861
162.8953-0.56522.16142.0908-1.11542.9039-0.169-0.0498-0.18760.20210.1025-0.1004-0.17730.0050.02130.6915-0.01840.05890.7801-0.11680.7907-33.971861.365855.3967
173.3750.17251.8260.83670.32172.01180.147-0.7318-0.05050.0144-0.0131-0.06880.1755-0.2785-0.15280.6946-0.04830.05190.902-0.070.5625-20.734680.67444.7273
181.94480.62011.18071.69530.3223.29650.1235-0.38350.05430.1923-0.161-0.1678-0.30710.17270.02020.81780.0388-0.05530.6503-0.04380.5855-30.7931102.514252.9955
190.1798-0.35430.09541.45930.43090.10820.2471-0.3466-0.471-0.29220.05410.50110.7216-0.4258-0.08291.7534-0.18730.04261.69680.55022.027-51.490124.787493.7902
20-0.2021-0.2424-0.3750.02530.45650.75030.12260.4705-0.0232-0.2221-0.256-0.68560.29190.14620.00261.19170.2010.43611.3227-0.3432.02249.402833.359745.7227
211.1270.2619-0.9529-0.05520.11131.2289-0.05390.1075-0.1242-0.1031-0.0684-0.14820.3015-0.38220.22481.44950.09530.42411.29790.05010.9753-76.807296.3512114.2558
221.64891.4518-0.84540.4807-1.15620.8473-0.16750.13960.4680.11640.10650.134-0.04610.01120.05980.9108-0.18390.20331.1179-0.14521.486621.7218109.573234.8215
231.4282-0.98370.25750.4689-0.139-0.52490.14580.61561.37830.25220.15210.1051-1.19550.49590.38952.94580.182-1.78311.5574-0.55491.3422-29.7809148.858677.1682
24-0.0443-1.1334-0.13291.83290.5902-0.084-0.81940.4306-0.73930.28550.2670.57910.48690.38590.28061.29920.11020.31561.1794-0.29521.92563.697521.728857.4945
250.7177-0.0626-0.4724-0.04380.74021.1630.24960.02750.13020.0038-0.1404-0.0234-0.1193-0.16760.02231.46270.18060.30251.04340.13121.0003-70.9491112.5646116.6065
261.8696-0.6419-0.00320.6224-0.1871-0.1379-0.09140.76692.92230.1990.7093-0.6065-1.8311-0.51320.43844.28-0.722-2.40671.22110.29330.8171-13.4332151.020771.2643
270.0253-0.0981-0.30050.25570.28480.40570.1599-0.4175-0.44310.34690.14260.61080.6491-0.6163-0.07581.7093-0.25810.15262.01180.58131.8132-59.769832.529107.1531
281.92851.3305-0.7653-0.0296-0.77960.7199-0.32270.1674-0.421-0.2124-0.0178-0.13070.2773-0.15120.28211.0741-0.2630.39560.9576-0.24671.301630.682494.587934.4758
291.55970.78390.10141.9101-1.24590.7985-0.5140.4708-0.9135-1.14950.2385-0.4210.54280.66650.27721.4417-0.01760.45671.10380.03051.5644-37.347-28.8881-34.1811
301.9223-0.0761-0.5141.0745-1.36021.8517-0.20160.8375-0.3216-1.02150.0446-0.4087-0.0470.51380.31021.6254-0.25350.27791.2309-0.01661.4636-38.4619-13.013-41.535
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 340 )
2X-RAY DIFFRACTION2chain 'B' and (resid 1 through 340 )
3X-RAY DIFFRACTION3chain 'C' and (resid 1 through 340 )
4X-RAY DIFFRACTION4chain 'D' and (resid 1 through 340 )
5X-RAY DIFFRACTION5chain 'E' and (resid 1 through 340 )
6X-RAY DIFFRACTION6chain 'F' and (resid 1 through 221 )
7X-RAY DIFFRACTION7chain 'G' and (resid 1 through 221 )
8X-RAY DIFFRACTION8chain 'H' and (resid 1 through 221 )
9X-RAY DIFFRACTION9chain 'I' and (resid 1 through 221 )
10X-RAY DIFFRACTION10chain 'K' and (resid 1 through 210 )
11X-RAY DIFFRACTION11chain 'L' and (resid 1 through 210 )
12X-RAY DIFFRACTION12chain 'N' and (resid 1 through 210 )
13X-RAY DIFFRACTION13chain 'O' and (resid 1 through 210 )
14X-RAY DIFFRACTION14chain 'P' and (resid 1 through 340 )
15X-RAY DIFFRACTION15chain 'Q' and (resid 1 through 340 )
16X-RAY DIFFRACTION16chain 'R' and (resid 1 through 340 )
17X-RAY DIFFRACTION17chain 'S' and (resid 1 through 340 )
18X-RAY DIFFRACTION18chain 'T' and (resid 1 through 340 )
19X-RAY DIFFRACTION19chain 'U' and (resid 1 through 221 )
20X-RAY DIFFRACTION20chain 'V' and (resid 1 through 221 )
21X-RAY DIFFRACTION21chain 'W' and (resid 1 through 221 )
22X-RAY DIFFRACTION22chain 'X' and (resid 1 through 221 )
23X-RAY DIFFRACTION23chain 'Y' and (resid 1 through 221 )
24X-RAY DIFFRACTION24chain 'Z' and (resid 1 through 210 )
25X-RAY DIFFRACTION25chain 'f' and (resid 1 through 210 )
26X-RAY DIFFRACTION26chain 'g' and (resid 1 through 210 )
27X-RAY DIFFRACTION27chain 'h' and (resid 1 through 210 )
28X-RAY DIFFRACTION28chain 'i' and (resid 1 through 210 )
29X-RAY DIFFRACTION29chain 'J' and (resid 1 through 221 )
30X-RAY DIFFRACTION30chain 'M' and (resid 1 through 210 )

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