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- PDB-5tkf: Neurospora crassa polysaccharide monooxygenase 2 high mannosylation -

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Basic information

Entry
Database: PDB / ID: 5tkf
TitleNeurospora crassa polysaccharide monooxygenase 2 high mannosylation
ComponentsLytic polysaccharide monooxygenase
KeywordsOXIDOREDUCTASE / polysaccharide monooxygenase
Function / homology
Function and homology information


monooxygenase activity / hydrolase activity / extracellular region / metal ion binding
Similarity search - Function
Coagulation Factor XIII; Chain A, domain 1 - #70 / Auxiliary Activity family 9 / Auxiliary Activity family 9 (formerly GH61) / Coagulation Factor XIII; Chain A, domain 1 / Distorted Sandwich / Mainly Beta
Similarity search - Domain/homology
COPPER (II) ION / OXYGEN MOLECULE / Lytic polysaccharide monooxygenase
Similarity search - Component
Biological speciesNeurospora crassa (fungus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.1 Å
AuthorsO'Dell, W.B. / Meilleur, F.
Funding support United States, 1items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States)1069091 United States
CitationJournal: Acta Crystallogr F Struct Biol Commun / Year: 2017
Title: Crystallization of a fungal lytic polysaccharide monooxygenase expressed from glycoengineered Pichia pastoris for X-ray and neutron diffraction.
Authors: O'Dell, W.B. / Swartz, P.D. / Weiss, K.L. / Meilleur, F.
History
DepositionOct 6, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 17, 2017Provider: repository / Type: Initial release
Revision 1.1Sep 20, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2Nov 27, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
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 / diffrn_radiation_wavelength / 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_conn_type / 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.occupancy / _atom_site.pdbx_formal_charge / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr2_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 / _struct_conn_type.id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Oct 4, 2023Group: 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
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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Lytic polysaccharide monooxygenase
B: Lytic polysaccharide monooxygenase
C: Lytic polysaccharide monooxygenase
D: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,14414
Polymers93,1964
Non-polymers2,94810
Water18,1591008
1
A: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,5983
Polymers23,2991
Non-polymers1,2992
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)23,8194
Polymers23,2991
Non-polymers5203
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,1113
Polymers23,2991
Non-polymers8122
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)23,6164
Polymers23,2991
Non-polymers3173
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
A: Lytic polysaccharide monooxygenase
B: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,4177
Polymers46,5982
Non-polymers1,8195
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4290 Å2
ΔGint-9 kcal/mol
Surface area17560 Å2
MethodPISA
6
C: Lytic polysaccharide monooxygenase
hetero molecules

D: Lytic polysaccharide monooxygenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,7277
Polymers46,5982
Non-polymers1,1295
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_445x-1,y-1,z1
Buried area3260 Å2
ΔGint-24 kcal/mol
Surface area17330 Å2
MethodPISA
Unit cell
Length a, b, c (Å)43.300, 67.040, 84.150
Angle α, β, γ (deg.)97.570, 97.610, 97.430
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Lytic polysaccharide monooxygenase / Related to cel1 protein


Mass: 23299.104 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Neurospora crassa (fungus) / Gene: G15G9.090, GE21DRAFT_7469 / Plasmid: pPICZalphaA / Production host: Pichia pastoris (fungus) / Strain (production host): X-33 / References: UniProt: Q8WZQ2

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Sugars , 4 types, 4 molecules

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


Type: oligosaccharide / Mass: 1235.105 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-3DManpa1-6]DManpa1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1a_1-5]/1-1-2-2-2-2-2/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f3-g1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#3: 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
#4: Polysaccharide alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-alpha-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
DManpa1-3DManpa1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1a_1-5]/1-1-2-2/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#7: 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 / N-Acetylglucosamine


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 , 3 types, 1014 molecules

#5: Chemical
ChemComp-CU / COPPER (II) ION / Copper


Mass: 63.546 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: Cu
#6: Chemical ChemComp-OXY / OXYGEN MOLECULE / Oxygen


Mass: 31.999 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O2
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1008 / Source method: isolated from a natural source / Formula: H2O

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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: 2.55 Å3/Da / Density % sol: 51.7 %
Crystal growTemperature: 295 K / Method: vapor diffusion / pH: 6.2 / Details: PEG 3350, HEPES

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 5, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.1→47.97 Å / Num. obs: 52135 / % possible obs: 97.1 % / Redundancy: 2 % / Biso Wilson estimate: 15.99 Å2 / CC1/2: 0.957 / Rmerge(I) obs: 0.088 / Rpim(I) all: 0.088 / Rrim(I) all: 0.124 / Net I/σ(I): 8.8 / Num. measured all: 102821
Reflection shellResolution: 2.1→2.16 Å / Redundancy: 2 % / Rmerge(I) obs: 0.303 / CC1/2: 0.726 / % possible all: 96.1

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation4.36 Å40.31 Å
Translation4.36 Å40.31 Å

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Processing

Software
NameVersionClassification
PHENIX1.10.1-2155refinement
MOSFLM7.2.1data reduction
Aimless0.5.27data scaling
PHASER2.6.0phasing
PDB_EXTRACT3.2data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4EIR

4eir


Resolution: 2.1→40.308 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.67 / Phase error: 16.9
RfactorNum. reflection% reflection
Rfree0.1773 1999 3.84 %
Rwork0.1421 --
obs0.1435 52111 97.05 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 87.94 Å2 / Biso mean: 22.1173 Å2 / Biso min: 3.68 Å2
Refinement stepCycle: final / Resolution: 2.1→40.308 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6544 0 343 1008 7895
Biso mean--46.72 30.34 -
Num. residues----892
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0037044
X-RAY DIFFRACTIONf_angle_d0.7039674
X-RAY DIFFRACTIONf_chiral_restr0.0481125
X-RAY DIFFRACTIONf_plane_restr0.0041243
X-RAY DIFFRACTIONf_dihedral_angle_d11.1294196
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.1-2.15250.2191430.17643584372796
2.1525-2.21070.21321400.18133506364696
2.2107-2.27580.23061430.1773597374096
2.2758-2.34920.24181400.16193498363896
2.3492-2.43320.21951430.16133583372697
2.4332-2.53060.20231420.15423562370497
2.5306-2.64570.20121420.1523565370797
2.6457-2.78520.17731440.14483591373597
2.7852-2.95960.18821420.14423585372797
2.9596-3.18810.17961430.14193575371897
3.1881-3.50870.171450.12463624376998
3.5087-4.0160.14131440.11643616376098
4.016-5.05820.13271440.10913608375298
5.0582-40.31590.14791440.15293618376298
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)
11.5666-0.2648-0.18551.1232-1.03991.0553-0.2078-0.31170.14710.31140.1548-0.0058-0.0608-0.1155-0.00780.12530.0512-0.02880.1629-0.05380.16-17.017763.272644.2443
22.50230.1664-0.7181.79110.33111.7105-0.1385-0.273-0.11550.23270.121-0.11720.13950.22760.00480.10530.0370.00020.12840.01050.177-16.888753.956341.1834
36.64623.76284.28442.79951.47924.0288-0.1590.6730.1749-0.34120.2814-0.09850.16960.28120.0810.0955-0.0080.00790.1577-0.07760.163-19.474754.262525.183
41.2959-0.13740.39690.7978-0.15821.4139-0.10070.0716-0.24240.08070.04760.09420.09160.13320.02620.10510.01160.02620.066-0.00030.143-21.870450.373333.3918
52.1045-2.00190.24586.11830.04870.0426-0.4765-0.66770.11190.62040.5924-0.03810.0349-0.0459-0.00540.16140.0766-0.00150.1974-0.00750.1207-27.165363.815749.0268
61.08970.0735-0.76771.05740.36541.3976-0.0454-0.20810.11980.0690.1351-0.0866-0.03230.1756-0.0810.0860.0101-0.03020.1292-0.03470.1591-9.671763.434639.0923
74.70361.8886-0.20352.14460.60124.75870.31420.35850.26890.0141-0.1541-0.298-0.24980.3684-0.14710.110.00160.00490.14480.01690.1922-9.045966.454126.4502
81.51071.0518-1.190.9375-0.62851.0431-0.11490.0692-0.0552-0.12650.0538-0.16740.1046-0.01990.07530.10010.0141-0.02220.0680.01380.1343-26.431365.203432.6937
91.71471.7008-0.28731.72890.00141.8513-0.1254-0.429-0.34670.2314-0.22810.28570.13360.2690.09690.1285-0.00610.07150.15190.05240.3375-36.398254.722343.8138
100.7606-0.05-0.16080.55631.71965.2713-0.2457-0.0189-0.33030.0931-0.02160.25430.1404-0.10950.22910.1170.0089-0.00280.1110.03630.1349-31.399851.693739.1015
111.25350.21450.18720.96550.47481.34510.03040.01810.3148-0.0996-0.0202-0.0571-0.16750.1069-0.0120.08760.01130.0040.08710.02290.1803-20.422271.218230.5433
122.78690.1457-1.12220.6576-0.16021.0315-0.2063-0.15280.2426-0.06030.19150.00820.1350.01840.01310.10890.016-0.00380.1293-0.03870.1605-30.472168.304642.9472
130.80940.2592-0.15091.2965-0.10691.34690.03310.190.07110.01030.0384-0.1581-0.01080.0217-0.03030.09030.0219-0.00340.12210.00290.1303-19.728562.74626.7131
145.10091.03392.1263.93451.16134.0321-0.01880.3340.1372-0.2012-0.0323-0.07980.32710.1083-0.01140.12560.00880.01020.16250.00420.1184-18.423358.052917.5291
150.9714-0.36770.33331.36840.05650.5328-0.0796-0.08510.07730.14660.0637-0.1493-0.0883-0.1256-0.00410.09560.0012-0.00470.09510.0020.079-24.176459.27838.1931
168.0815-2.08833.47534.52780.31825.0832-0.12690.16960.49340.3027-0.0847-0.07880.02510.24890.11390.1016-0.0093-0.01040.1466-0.03040.1358-40.057570.21945.9898
171.03380.4104-0.48630.63790.00490.93230.03260.33240.2280.0224-0.05220.0388-0.0139-0.28660.04830.08140.01680.00260.1745-0.00470.1469-32.156362.133925.3305
184.2126-0.9260.06223.4518-0.56924.2330.31370.35140.1403-0.3839-0.3874-0.2997-0.29910.57280.08990.27050.02560.0430.26960.06830.146-16.187267.717714.7157
194.12950.9251-3.11572.5278-0.61146.83290.17810.19090.2509-0.78990.0105-0.1048-0.4170.1624-0.16240.29170.05680.06520.19570.0560.209-20.661472.809516.9384
202.81440.14220.56951.0987-2.24994.88320.2352-0.16720.6070.1120.0249-0.4811-0.8669-0.6726-0.13880.11820.0150.00830.1448-0.00180.2379-35.079772.391433.4053
211.1858-0.10440.22580.9221-0.84570.77970.110.133-0.669-0.3125-0.18060.41990.1238-0.03170.09660.1164-0.02090.01320.1243-0.0380.1802-7.284137.393721.8079
223.88250.0760.87492.66921.21975.3007-0.01580.3339-0.4071-0.3962-0.0588-0.35030.6813-0.2583-0.02910.28010.03020.08430.1399-0.00170.26-3.6526.282222.1572
232.5329-0.1403-0.46610.42030.84961.7435-0.2294-0.0775-0.4960.46780.0215-0.04530.2957-0.16040.15830.1324-0.0149-0.00860.1090.00650.1848-3.179337.371629.3394
247.35583.8152-3.15272.2127-1.69754.1333-0.07590.09050.49580.28040.310.2145-0.20730.024-0.50710.08880.03060.0210.152-0.05680.1102-8.904849.92725.8083
251.885-0.04860.23281.90140.46171.39280.03920.00180.13260.2031-0.0077-0.15060.05050.0365-0.01890.08610.01050.00720.1153-0.03870.1018-0.530550.812827.2677
263.2519-0.11771.6143.09640.14870.83150.1011-0.0023-0.41920.49680.26610.1910.2079-0.1992-0.330.2690.04610.03060.13010.03140.20233.788230.839327.4875
273.629-0.8725-1.07731.81780.90542.0860.0590.2328-0.51570.1057-0.19-0.00770.2547-0.16970.10770.1574-0.02450.00660.1209-0.04460.1474-3.348733.115317.0279
282.27061.00491.59640.42130.74083.75630.20450.0307-0.16560.0710.0317-0.01770.1945-0.3882-0.24750.1007-0.0339-0.00090.2076-0.010.163-16.757338.012620.7855
290.6207-0.4051-0.60921.786-0.11570.85620.1174-0.0649-0.1513-0.2764-0.0750.05550.2436-0.15710.03370.1043-0.00640.01540.1418-0.02790.0647-5.269145.217413.0515
304.4877-1.0512-1.08056.8324-2.76686.63960.0452-0.4737-0.02680.0081-0.1017-0.444-0.04830.51390.04550.17320.0188-0.0030.17680.02620.177613.840837.982625.0386
311.160.2759-0.88161.32830.0060.6906-0.02370.424-0.065-0.08170.0874-0.02090.02750.0327-0.03210.09880.00530.01520.1551-0.02350.1009-1.138242.899612.9244
321.48170.15020.84441.9551-0.69582.0260.1681.055-0.9317-0.2957-0.19380.14680.2448-0.170.06410.1912-0.00380.01220.1729-0.0740.2137-0.224132.916212.3068
332.6738-0.60670.01331.1477-0.1961.29390.009-0.0269-0.2552-0.0683-0.0046-0.13090.11750.1707-0.01280.13360.0340.00640.1259-0.00810.1367.50337.577218.7747
346.31212.38250.28463.29430.8320.7452-0.07790.37310.6115-0.33570.11660.4078-0.0694-0.1038-0.01980.13860.00760.02440.13290.01770.0841-9.686355.792313.1934
351.16490.5569-0.36380.2617-0.03241.0605-0.01940.0428-0.09080.03390.0182-0.04330.06510.0778-0.01480.1034-0.0052-0.0110.0988-0.03270.11032.637841.990419.7083
363.3634-1.3543-1.28591.04220.05350.91280.25150.4497-0.0307-0.3555-0.2284-0.2881-0.03540.12950.05810.02350.10880.05680.3225-0.07630.166916.101342.798313.0218
371.4527-0.57680.74452.058-0.71770.88390.06710.20630.2966-0.3101-0.0429-0.23760.12940.0727-0.00810.10050.01030.01120.17670.03030.12983.986855.106515.2665
381.62540.28371.88866.01872.51564.8267-0.30710.17280.0967-0.58110.13240.5309-0.7206-0.6126-0.03950.2125-0.0070.01560.33230.08430.1728-9.125357.53468.197
391.14622.56780.03395.7735-0.17163.31180.210.15810.1251-0.34320.2660.8259-0.6257-0.6443-0.18730.68280.2172-0.10630.57650.0670.2841-11.466357.7-0.4787
402.6197-0.04631.36484.2492-0.87082.20970.34890.63530.0058-0.5503-0.1294-0.33790.25840.1952-0.18340.14580.02930.02710.2855-0.00020.11465.557446.00126.7677
411.15980.6279-0.11330.90250.56860.7369-0.0060.0328-0.1618-0.08960.11710.0825-0.0644-0.01210.19730.1396-0.0003-0.04140.0970.05360.1806-27.530424.126648.9676
420.985-1.30032.32611.7093-3.06035.4950.13450.40210.3325-0.15150.25550.2561-0.397-0.37120.70690.26710.0179-0.22430.11020.21050.3044-24.247633.540536.0856
431.0356-0.6241-0.42720.9723-0.82322.3693-0.42010.3431-0.0598-0.49450.29160.29810.3091-0.1531-0.44690.2424-0.0988-0.07470.18970.03910.1168-23.942521.087742.5304
443.7112.14973.1051.4151.55342.9160.2851-0.122-0.18960.2688-0.19340.12420.1453-0.0432-0.1310.14250.017-0.02930.1490.0350.1543-20.984820.129160.4908
451.72380.81731.15672.2961.03321.15090.1325-0.016-0.3124-0.1527-0.0703-0.2995-0.00170.0627-0.05190.1563-0.00980.00120.08730.01560.1638-17.862317.162852.9079
462.12361.5202-0.1211.1571-0.33361.2269-0.32820.32290.0754-0.39680.39040.18180.1156-0.0056-0.01080.2231-0.0271-0.0410.12790.04010.1639-19.206131.482139.4433
470.9732-0.70730.30044.59741.33382.82830.03240.16650.1982-0.2667-0.04240.9670.0577-0.4974-0.07070.1589-0.0345-0.06990.22520.12340.3429-35.819925.294148.4914
481.17290.7035-0.37110.906-0.45881.40610.2230.04290.1220.2521-0.08020.3509-0.279-0.1696-0.14370.19740.01490.03210.078-0.0220.1962-25.415232.073556.6666
495.24140.52681.62517.37962.83284.55040.07270.0828-0.6653-0.51730.0011-0.9450.09420.13810.15850.21720.03240.02820.10950.06130.314-5.768725.957743.2163
500.01720.01820.01250.0707-0.14980.4138-0.14130.0303-0.3611-0.03840.0006-0.35390.45120.3820.11420.27570.01910.0450.15970.02220.2634-9.02720.798446.4662
511.28790.74030.46150.64230.19332.5708-0.0041-0.1414-0.08870.4592-0.1450.3477-0.55430.13350.0720.2735-0.00010.04650.0980.01410.2064-18.670737.436255.7816
520.87580.48930.83671.4671-0.25591.2340.1371-0.07230.18870.1008-0.12060.6208-0.1617-0.35490.05690.1920.07750.08470.1230.04210.4274-31.716936.55656.07
533.01880.5394-0.50581.9315-0.5951.76250.18530.51210.65880.34360.17920.5779-0.2116-0.2383-0.17970.18710.0159-0.00040.12950.08690.2053-23.989136.813745.3292
541.32110.5365-0.84691.5436-0.65571.92940.0360.0268-0.0340.0083-0.06660.01150.04190.2389-0.00040.1409-0.0097-0.02310.09710.01340.1133-13.246132.466346.2623
551.14410.95520.31991.655-0.45120.96230.1187-0.20840.06270.1898-0.18620.1529-0.25810.02440.03760.164-0.0133-0.0150.0714-0.01150.1321-20.828326.698556.021
560.1138-0.06910.26142.595-3.89056.0336-0.1676-0.09810.30470.0688-0.3111-0.1345-0.32930.36040.40740.1742-0.079-0.02380.15960.05170.217-3.406341.024244.2636
571.9790.54890.44321.3217-0.45720.41590.2685-0.2980.26780.3846-0.28970.0434-0.29040.26980.05840.2866-0.1248-0.03190.21410.02990.1762-12.304429.727962.1789
580.69960.4790.65580.44280.11621.64870.0037-0.29460.0710.4397-0.1160.28050.0105-0.31990.32270.5516-0.16160.14090.4148-0.1780.1379-27.717832.521670.9229
590.6413-0.1953-0.11131.63610.12870.7943-0.0712-0.1421-0.08460.61830.10920.24460.1098-0.02370.06681.21230.04190.25390.4096-0.24720.4041-28.927339.940573.0115
602.0202-0.126-0.9440.2740.74433.18950.4468-0.30570.42880.4843-0.19820.0212-0.71880.2834-0.25850.334-0.11940.03540.1817-0.05310.2246-14.329439.479457.2148
611.7880.12820.29955.993-0.74720.76060.18540.115-0.2430.0451-0.3046-0.10610.62820.39120.24860.28570.0460.01110.13050.03340.12955.95266.231564.3802
621.1589-0.87590.69283.3393-0.70440.4281-0.0877-0.2328-0.2150.55310.08810.16130.4609-0.010.03360.71850.11170.17150.15260.03240.28915.756454.68664.5884
632.34210.53720.05222.0416-0.24730.3407-0.46040.1153-0.1258-0.28150.2465-0.07250.6297-0.09940.19440.3049-0.03850.04870.1283-0.03520.13283.600967.470656.2953
648.4217-3.523-4.1281.75792.08532.4620.4136-0.07310.7344-0.2576-0.1512-0.186-0.3703-0.0164-0.07170.17420.0129-0.02450.10550.01590.14371.759581.703362.093
651.5250.2312-0.97890.48330.26532.02570.11780.08310.2465-0.0286-0.0260.1493-0.1175-0.2658-0.0740.14880.0071-0.03680.16560.0220.1278-3.730877.923858.4745
662.75031.58110.18852.71120.93990.39360.13720.0888-0.1631-0.35770.0187-0.1239-0.17440.1774-0.07750.5456-0.06840.10530.1848-0.03910.2353-2.107260.078255.5929
672.9133-0.6685-2.35921.12350.33991.9555-0.56760.0802-0.4392-0.2487-0.04-0.33380.8557-0.16120.41170.6799-0.02510.01490.20330.05410.3064-4.013453.874171.1454
680.6409-0.4540.89930.8611-0.56283.0407-0.0833-0.1405-0.2462-0.0680.0287-0.01460.40350.99650.27020.22280.1429-0.00110.26120.01420.187812.522669.113365.5331
690.8402-0.0502-0.45311.21910.09241.2149-0.07350.0734-0.02330.00070.00260.10510.21440.09130.11010.1886-0.0108-0.02280.1861-0.00380.0793-0.422872.573971.0243
700.9316-1.1935-0.88064.34921.89953.219-0.0690.1473-0.3621-0.4165-0.06090.35040.453-0.7710.05990.301-0.10590.00920.3169-0.01980.164-12.762166.450558.8967
710.4605-0.2002-0.47351.0409-0.13820.6191-0.1849-0.2628-0.11890.19930.1277-0.03610.18880.1630.05550.23390.031-0.01680.233-00.09281.789472.394478.3478
722.87590.13240.22876.0245-0.47820.5356-0.0288-0.4234-0.634-0.01920.054-0.35620.64730.331-0.14660.32890.1876-0.0140.2990.03520.248212.56566.4673.0891
737.79981.27771.19922.12621.40021.4160.0763-1.3129-0.9640.2816-0.37220.00450.63550.03240.18170.3938-0.0033-0.00790.23570.08540.2371-3.98860.334375.0077
743.26631.51650.04543.1070.34511.7814-0.0933-0.1251-0.37090.07420.015-0.03150.4311-0.19430.08840.3076-0.04380.01390.17050.0170.1509-7.340164.209167.0104
754.83390.8485-0.75032.27391.2584.1099-0.1038-0.34560.5246-0.10320.24230.1889-0.47420.2314-0.08630.174-0.025-0.01840.1405-0.00960.14153.987485.92672.4904
761.3877-0.0988-0.75581.0120.00951.8843-0.04150.0561-0.06370.02330.11160.0840.3234-0.0951-0.06360.197-0.0029-0.03350.14290.00670.0992-2.764570.993765.5479
770.82531.6218-0.33026.0143-2.54751.6219-0.1252-0.4532-0.23910.01080.36440.56650.3045-0.4133-0.14170.3195-0.12550.07150.40440.04940.3993-17.81560.382875.4332
781.19310.4114-0.01631.95960.25921.27610.1106-0.10230.17070.2038-0.1290.2904-0.0225-0.48040.0130.17610.00360.020.23570.01560.1579-9.537480.283371.1153
791.81431.61531.2831.4451.3043.19830.0399-0.02310.018-0.00110.092-0.1258-0.29590.6094-0.13940.2601-0.0605-0.0110.2831-0.08070.21615.048788.861381.2646
804.01951.81080.41734.99541.24392.00080.2102-0.18290.07150.6138-0.17680.46550.2123-0.1628-0.05420.2282-0.0070.0530.26440.01380.1235-7.001873.232580.2265
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 1:15)A1 - 15
2X-RAY DIFFRACTION2(chain A and resid 16:25)A16 - 25
3X-RAY DIFFRACTION3(chain A and resid 26:33)A26 - 33
4X-RAY DIFFRACTION4(chain A and resid 34:48)A34 - 48
5X-RAY DIFFRACTION5(chain A and resid 49:60)A49 - 60
6X-RAY DIFFRACTION6(chain A and resid 61:79)A61 - 79
7X-RAY DIFFRACTION7(chain A and resid 80:85)A80 - 85
8X-RAY DIFFRACTION8(chain A and resid 86:93)A86 - 93
9X-RAY DIFFRACTION9(chain A and resid 94:97)A94 - 97
10X-RAY DIFFRACTION10(chain A and resid 98:105)A98 - 105
11X-RAY DIFFRACTION11(chain A and resid 106:132)A106 - 132
12X-RAY DIFFRACTION12(chain A and resid 133:147)A133 - 147
13X-RAY DIFFRACTION13(chain A and resid 148:160)A148 - 160
14X-RAY DIFFRACTION14(chain A and resid 161:166)A161 - 166
15X-RAY DIFFRACTION15(chain A and resid 167:176)A167 - 176
16X-RAY DIFFRACTION16(chain A and resid 177:183)A177 - 183
17X-RAY DIFFRACTION17(chain A and resid 184:201)A184 - 201
18X-RAY DIFFRACTION18(chain A and resid 202:206)A202 - 206
19X-RAY DIFFRACTION19(chain A and resid 207:217)A207 - 217
20X-RAY DIFFRACTION20(chain A and resid 218:223)A218 - 223
21X-RAY DIFFRACTION21(chain B and resid 1:8)B1 - 8
22X-RAY DIFFRACTION22(chain B and resid 9:16)B9 - 16
23X-RAY DIFFRACTION23(chain B and resid 17:24)B17 - 24
24X-RAY DIFFRACTION24(chain B and resid 25:30)B25 - 30
25X-RAY DIFFRACTION25(chain B and resid 31:46)B31 - 46
26X-RAY DIFFRACTION26(chain B and resid 47:55)B47 - 55
27X-RAY DIFFRACTION27(chain B and resid 56:67)B56 - 67
28X-RAY DIFFRACTION28(chain B and resid 68:81)B68 - 81
29X-RAY DIFFRACTION29(chain B and resid 82:92)B82 - 92
30X-RAY DIFFRACTION30(chain B and resid 93:97)B93 - 97
31X-RAY DIFFRACTION31(chain B and resid 98:130)B98 - 130
32X-RAY DIFFRACTION32(chain B and resid 131:140)B131 - 140
33X-RAY DIFFRACTION33(chain B and resid 141:153)B141 - 153
34X-RAY DIFFRACTION34(chain B and resid 154:161)B154 - 161
35X-RAY DIFFRACTION35(chain B and resid 162:182)B162 - 182
36X-RAY DIFFRACTION36(chain B and resid 183:188)B183 - 188
37X-RAY DIFFRACTION37(chain B and resid 189:200)B189 - 200
38X-RAY DIFFRACTION38(chain B and resid 201:206)B201 - 206
39X-RAY DIFFRACTION39(chain B and resid 207:211)B207 - 211
40X-RAY DIFFRACTION40(chain B and resid 212:223)B212 - 223
41X-RAY DIFFRACTION41(chain C and resid 1:6)C1 - 6
42X-RAY DIFFRACTION42(chain C and resid 7:12)C7 - 12
43X-RAY DIFFRACTION43(chain C and resid 13:25)C13 - 25
44X-RAY DIFFRACTION44(chain C and resid 26:33)C26 - 33
45X-RAY DIFFRACTION45(chain C and resid 34:48)C34 - 48
46X-RAY DIFFRACTION46(chain C and resid 49:65)C49 - 65
47X-RAY DIFFRACTION47(chain C and resid 66:81)C66 - 81
48X-RAY DIFFRACTION48(chain C and resid 82:92)C82 - 92
49X-RAY DIFFRACTION49(chain C and resid 93:97)C93 - 97
50X-RAY DIFFRACTION50(chain C and resid 98:105)C98 - 105
51X-RAY DIFFRACTION51(chain C and resid 106:120)C106 - 120
52X-RAY DIFFRACTION52(chain C and resid 121:129)C121 - 129
53X-RAY DIFFRACTION53(chain C and resid 130:139)C130 - 139
54X-RAY DIFFRACTION54(chain C and resid 140:154)C140 - 154
55X-RAY DIFFRACTION55(chain C and resid 155:178)C155 - 178
56X-RAY DIFFRACTION56(chain C and resid 179:185)C179 - 185
57X-RAY DIFFRACTION57(chain C and resid 186:201)C186 - 201
58X-RAY DIFFRACTION58(chain C and resid 202:206)C202 - 206
59X-RAY DIFFRACTION59(chain C and resid 207:212)C207 - 212
60X-RAY DIFFRACTION60(chain C and resid 213:223)C213 - 223
61X-RAY DIFFRACTION61(chain D and resid 1:9)D1 - 9
62X-RAY DIFFRACTION62(chain D and resid 10:15)D10 - 15
63X-RAY DIFFRACTION63(chain D and resid 16:25)D16 - 25
64X-RAY DIFFRACTION64(chain D and resid 26:31)D26 - 31
65X-RAY DIFFRACTION65(chain D and resid 32:46)D32 - 46
66X-RAY DIFFRACTION66(chain D and resid 47:53)D47 - 53
67X-RAY DIFFRACTION67(chain D and resid 54:60)D54 - 60
68X-RAY DIFFRACTION68(chain D and resid 61:81)D61 - 81
69X-RAY DIFFRACTION69(chain D and resid 82:94)D82 - 94
70X-RAY DIFFRACTION70(chain D and resid 95:107)D95 - 107
71X-RAY DIFFRACTION71(chain D and resid 108:127)D108 - 127
72X-RAY DIFFRACTION72(chain D and resid 128:133)D128 - 133
73X-RAY DIFFRACTION73(chain D and resid 134:141)D134 - 141
74X-RAY DIFFRACTION74(chain D and resid 142:153)D142 - 153
75X-RAY DIFFRACTION75(chain D and resid 154:161)D154 - 161
76X-RAY DIFFRACTION76(chain D and resid 162:179)D162 - 179
77X-RAY DIFFRACTION77(chain D and resid 180:186)D180 - 186
78X-RAY DIFFRACTION78(chain D and resid 187:201)D187 - 201
79X-RAY DIFFRACTION79(chain D and resid 202:210)D202 - 210
80X-RAY DIFFRACTION80(chain D and resid 211:223)D211 - 223

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