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- PDB-4uow: Crystal structure of the titin M10-Obscurin Ig domain 1 complex -

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Basic information

Entry
Database: PDB / ID: 4uow
TitleCrystal structure of the titin M10-Obscurin Ig domain 1 complex
Components
  • Obscurin
  • Titin
KeywordsTRANSFERASE/STRUCTURAL PROTEIN / TRANSFERASE-STRUCTURAL PROTEIN COMPLEX / TRANSFERASE / SARCOMERE / IMMUNOGLOBULIN DOMAIN / LIMB-GIRDLE MUSCULAR DYSTROPHY
Function / homology
Function and homology information


protein localization to M-band / sarcomerogenesis / titin-telethonin complex / structural molecule activity conferring elasticity / skeletal muscle myosin thick filament assembly / telethonin binding / phosphatidylinositol-5-phosphate binding / detection of muscle stretch / muscle alpha-actinin binding / : ...protein localization to M-band / sarcomerogenesis / titin-telethonin complex / structural molecule activity conferring elasticity / skeletal muscle myosin thick filament assembly / telethonin binding / phosphatidylinositol-5-phosphate binding / detection of muscle stretch / muscle alpha-actinin binding / : / cardiac myofibril assembly / phosphatidylinositol-3-phosphate binding / cardiac muscle hypertrophy / mitotic chromosome condensation / phosphatidylinositol-3,4-bisphosphate binding / cardiac muscle tissue morphogenesis / Striated Muscle Contraction / muscle filament sliding / protein kinase regulator activity / phosphatidylinositol-4-phosphate binding / actinin binding / M band / regulation of small GTPase mediated signal transduction / I band / cardiac muscle cell development / structural constituent of muscle / ankyrin binding / sarcomere organization / NRAGE signals death through JNK / RHOQ GTPase cycle / myofibril / phosphatidylinositol-3,4,5-trisphosphate binding / striated muscle thin filament / skeletal muscle thin filament assembly / RHOA GTPase cycle / skeletal muscle contraction / striated muscle contraction / cardiac muscle contraction / titin binding / phosphatidylinositol-4,5-bisphosphate binding / muscle contraction / guanyl-nucleotide exchange factor activity / condensed nuclear chromosome / positive regulation of protein secretion / response to calcium ion / sarcolemma / Z disc / actin filament binding / Platelet degranulation / G alpha (12/13) signalling events / protease binding / protein tyrosine kinase activity / calmodulin binding / non-specific serine/threonine protein kinase / protein kinase activity / nuclear body / protein serine kinase activity / protein serine/threonine kinase activity / calcium ion binding / positive regulation of gene expression / protein kinase binding / enzyme binding / protein homodimerization activity / extracellular exosome / extracellular region / ATP binding / metal ion binding / identical protein binding / plasma membrane / cytosol
Similarity search - Function
Obscurin, SH3 domain / : / PPAK motif / PPAK motif / Titin, Z repeat / Titin Z / MyBP-C, tri-helix bundle domain / Tri-helix bundle domain / : / SOS1/NGEF-like PH domain ...Obscurin, SH3 domain / : / PPAK motif / PPAK motif / Titin, Z repeat / Titin Z / MyBP-C, tri-helix bundle domain / Tri-helix bundle domain / : / SOS1/NGEF-like PH domain / IQ calmodulin-binding motif / Dbl homology (DH) domain superfamily / RhoGEF domain / Guanine nucleotide exchange factor for Rho/Rac/Cdc42-like GTPases / Dbl homology (DH) domain / Dbl homology (DH) domain profile. / Short calmodulin-binding motif containing conserved Ile and Gln residues. / IQ motif, EF-hand binding site / IQ motif profile. / Immunoglobulin I-set / Immunoglobulin I-set domain / PH domain profile. / Pleckstrin homology domain. / Pleckstrin homology domain / Fibronectin type III domain / Fibronectin type 3 domain / Immunoglobulin subtype 2 / Immunoglobulin C-2 Type / Immunoglobulin V-Type / Fibronectin type-III domain profile. / Fibronectin type III / Fibronectin type III superfamily / Immunoglobulin V-set domain / SH3-like domain superfamily / Src homology 3 (SH3) domain profile. / SH3 domain / Tyrosine protein kinases specific active-site signature. / PH-like domain superfamily / Immunoglobulin subtype / Immunoglobulin / Tyrosine-protein kinase, active site / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / 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. / Immunoglobulin-like fold / Protein kinase domain profile. / Protein kinase domain / Immunoglobulins / Protein kinase-like domain superfamily / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.3 Å
AuthorsPernigo, S. / Fukuzawa, A. / Gautel, M. / Steiner, R.A.
CitationJournal: J.Mol.Biol. / Year: 2015
Title: The Crystal Structure of the Human Titin:Obscurin Complex Reveals a Conserved Yet Specific Muscle M-Band Zipper Module.
Authors: Pernigo, S. / Fukuzawa, A. / Pandini, A. / Holt, M. / Kleinjung, J. / Gautel, M. / Steiner, R.A.
History
DepositionJun 10, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 17, 2014Provider: repository / Type: Initial release
Revision 1.1Dec 24, 2014Group: Atomic model / Derived calculations / Non-polymer description
Revision 1.2Mar 4, 2015Group: Database references
Revision 1.3Oct 30, 2019Group: Data collection / Database references ...Data collection / Database references / Experimental preparation / Other / Source and taxonomy / Structure summary
Category: entity / entity_name_com ...entity / entity_name_com / entity_src_gen / exptl_crystal_grow / pdbx_database_status / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity.pdbx_ec ..._entity.pdbx_description / _entity.pdbx_ec / _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_beg_seq_num / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_seq_type / _exptl_crystal_grow.method / _exptl_crystal_grow.temp / _pdbx_database_status.status_code_sf / _struct_ref.db_code / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_db_isoform / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_auth_seq_align_end / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.seq_align_beg / _struct_ref_seq.seq_align_end
Revision 1.4Jan 10, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
0: Titin
1: Obscurin
2: Titin
3: Obscurin
4: Titin
5: Obscurin
6: Titin
7: Obscurin
8: Titin
9: Obscurin
A: Titin
B: Obscurin
C: Titin
D: Obscurin
E: Titin
F: Obscurin
G: Titin
H: Obscurin
I: Titin
J: Obscurin
K: Titin
L: Obscurin
M: Titin
N: Obscurin
O: Titin
P: Obscurin
Q: Titin
R: Obscurin
S: Titin
T: Obscurin
U: Titin
V: Obscurin
W: Titin
X: Obscurin
Y: Titin
Z: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)367,68545
Polymers367,37936
Non-polymers3079
Water00
1
Y: Titin
Z: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1520 Å2
ΔGint-16.4 kcal/mol
Surface area9630 Å2
MethodPISA
2
M: Titin
N: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1530 Å2
ΔGint-16.2 kcal/mol
Surface area9620 Å2
MethodPISA
3
E: Titin
F: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1540 Å2
ΔGint-16.4 kcal/mol
Surface area9620 Å2
MethodPISA
4
8: Titin
9: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1360 Å2
ΔGint-4.3 kcal/mol
Surface area9700 Å2
MethodPISA
5
6: Titin
7: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1340 Å2
ΔGint-4.2 kcal/mol
Surface area9730 Å2
MethodPISA
6
0: Titin
1: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1540 Å2
ΔGint-16 kcal/mol
Surface area9660 Å2
MethodPISA
7
I: Titin
J: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1340 Å2
ΔGint-4.2 kcal/mol
Surface area9690 Å2
MethodPISA
8
C: Titin
D: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1340 Å2
ΔGint-4.1 kcal/mol
Surface area9690 Å2
MethodPISA
9
4: Titin
5: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1350 Å2
ΔGint-4.3 kcal/mol
Surface area9690 Å2
MethodPISA
10
O: Titin
P: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4333
Polymers20,4102
Non-polymers231
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1340 Å2
ΔGint-4.1 kcal/mol
Surface area9690 Å2
MethodPISA
11
K: Titin
L: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1350 Å2
ΔGint-4.2 kcal/mol
Surface area9680 Å2
MethodPISA
12
U: Titin
V: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1340 Å2
ΔGint-4.4 kcal/mol
Surface area9720 Å2
MethodPISA
13
G: Titin
H: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1350 Å2
ΔGint-4 kcal/mol
Surface area9680 Å2
MethodPISA
14
Q: Titin
R: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1520 Å2
ΔGint-16.7 kcal/mol
Surface area9650 Å2
MethodPISA
15
W: Titin
X: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1530 Å2
ΔGint-16.2 kcal/mol
Surface area9670 Å2
MethodPISA
16
2: Titin
3: Obscurin


Theoretical massNumber of molelcules
Total (without water)20,4102
Polymers20,4102
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1350 Å2
ΔGint-4.2 kcal/mol
Surface area9720 Å2
MethodPISA
17
A: Titin
B: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1550 Å2
ΔGint-15 kcal/mol
Surface area9610 Å2
MethodPISA
18
S: Titin
T: Obscurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,4453
Polymers20,4102
Non-polymers351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1510 Å2
ΔGint-17.2 kcal/mol
Surface area9650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)201.560, 201.560, 183.960
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number154
Space group name H-MP3221

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Components

#1: Protein
Titin / Connectin / Rhabdomyosarcoma antigen MU-RMS-40.14


Mass: 10479.673 Da / Num. of mol.: 18 / Fragment: FIRST IG DOMAIN, RESIDUES 26829-26925
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TTN / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA
References: UniProt: Q8WZ42, UniProt: Q5VST9*PLUS, non-specific serine/threonine protein kinase
#2: Protein
Obscurin / Obscurin-RhoGEF / Obscurin-myosin light chain kinase / Obscurin-MLCK


Mass: 9930.262 Da / Num. of mol.: 18 / Fragment: M10 DOMAIN, RESIDUES 7-99
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: OBSCN, KIAA1556, KIAA1639 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA
References: UniProt: Q5VST9, UniProt: Q8WZ42*PLUS, non-specific serine/threonine protein kinase
#3: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#4: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
Sequence detailsINITIAL GSS IS DERIVED FROM VECTOR AFTER TEV CLEAVAGE INITIAL GSS IS DERIVED FROM VECTOR AFTER TEV CLEAVAG

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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: 2.95 Å3/Da / Density % sol: 58.3 % / Description: NONE
Crystal growTemperature: 291 K / Method: microbatch / pH: 3.6
Details: 3.0 M SODIUM CHLORIDE 0.1 M TRI-SODIUM CITRATE PH 3.6 BATCH SETUP

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9778
DetectorType: DECTRIS PILATUS / Detector: PIXEL / Date: Feb 12, 2010 / Details: MIRRORS
RadiationMonochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9778 Å / Relative weight: 1
ReflectionResolution: 3.3→40 Å / Num. obs: 64369 / % possible obs: 98.9 % / Observed criterion σ(I): -1 / Redundancy: 3 % / Biso Wilson estimate: 48.94 Å2 / Rmerge(I) obs: 0.22 / Net I/σ(I): 4.3
Reflection shellResolution: 3.3→3.48 Å / Redundancy: 3 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 2.2 / % possible all: 99.2

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Processing

Software
NameVersionClassification
BUSTER2.10.0refinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2WP3

2wp3


Resolution: 3.3→39.43 Å / Cor.coef. Fo:Fc: 0.9313 / Cor.coef. Fo:Fc free: 0.9107 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.424
RfactorNum. reflection% reflectionSelection details
Rfree0.2097 3285 5.1 %RANDOM
Rwork0.177 ---
obs0.1787 64358 98.83 %-
Displacement parametersBiso mean: 47.3 Å2
Baniso -1Baniso -2Baniso -3
1--2.9925 Å20 Å20 Å2
2---2.9925 Å20 Å2
3---5.985 Å2
Refine analyzeLuzzati coordinate error obs: 0.611 Å
Refinement stepCycle: LAST / Resolution: 3.3→39.43 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25776 0 9 0 25785
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00826235HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.135617HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d8971SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes684HARMONIC2
X-RAY DIFFRACTIONt_gen_planes3837HARMONIC5
X-RAY DIFFRACTIONt_it26235HARMONIC20
X-RAY DIFFRACTIONt_nbd1SEMIHARMONIC5
X-RAY DIFFRACTIONt_omega_torsion2.34
X-RAY DIFFRACTIONt_other_torsion21.01
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion3547SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact27711SEMIHARMONIC4
LS refinement shellResolution: 3.3→3.39 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.2859 237 5.05 %
Rwork0.2321 4455 -
all0.2348 4692 -
obs--98.83 %
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)
13.09650.41350.12137.76770.25820-0.06220.12550.31040.12050.02560.0122-0.3268-0.01330.03670.14350.1442-0.0593-0.09340.0471-0.126376.048398.798433.6939
20.40541.3034-4.69934.38540.89883.91240.0651-0.2722-0.00330.1853-0.1010.1195-0.0816-0.09770.0359-0.0373-0.079-0.0844-0.11730.00490.091266.169198.853734.8278
33.9082-0.81252.47915.4172-1.82696.0248-0.03760.21230.1655-0.25480.076-0.0913-0.2238-0.1624-0.0385-0.06640.0219-0.0321-0.1770.058-0.080775.707597.718828.9131
4-2.62121.214-0.64873.65821.13200.0312-0.02230.12090.0846-0.0284-0.008-0.1017-0.147-0.00280.00590.0438-0.02190.1125-0.0258-0.097178.756481.373940.5705
50.33571.09820.57581.15991.60130.5088-0.00750.0028-0.01230.00690.0014-0.1283-0.00260.05210.00610.00030.0081-0.06980.082-0.10820.097189.201574.346434.5276
6-0.53050.59590.46840.86490.70172.06250.04530.25620.011-0.3384-0.0416-0.0107-0.16340.3289-0.0037-0.0806-0.01080.0279-0.03790.0419-0.050682.109480.670338.3086
70.88841.2511-0.68723.07110.80722.80980.1433-0.17990.0437-0.1253-0.1255-0.38650.03790.1808-0.01780.2344-0.0753-0.0094-0.29520.0133-0.0805108.1212104.520553.8669
83.36121.4778-3.82774.588-0.59025.6131-0.09760.00170.3999-0.08090.14880.2133-0.166-0.0453-0.05120.2823-0.09030.0155-0.1986-0.00640.131599.9125108.886550.4874
90.5851-0.9533-3.42835.9546-2.92642.81150.110.082-0.1542-0.1705-0.1795-0.2096-0.07510.0960.06950.092-0.18880.1264-0.30320.06210.0929111.3584103.211550.2866
102.85031.21942.06911.4066-0.22761.9317-0.0084-0.07190.1407-0.2167-0.23120.1721-0.22960.18990.23970.0815-0.0886-0.0752-0.0132-0.0808-0.053898.914590.067160.8401
115.29554.6132-2.15974.6409-2.71811.60190.096-0.0569-0.0514-0.2403-0.0637-0.20030.2312-0.0473-0.03230.0533-0.0692-0.05380.04060.0905-0.070997.400782.27359.0515
121.2674-0.15351.51183.51690.17312.185-0.03960.17050.1654-0.17410.1933-0.09410.16470.384-0.15380.0071-0.0724-0.0018-0.0692-0.0016-0.063103.730387.527957.2655
133.88370.22772.7172.50330.92324.9670.03860.06840.1968-0.0582-0.0194-0.2072-0.0537-0.0472-0.01920.2098-0.2296-0.147-0.11040.1988-0.0227106.532106.8351-23.9499
145.72141.24020.25716.9111-4.83710.34260.0340.01850.1692-0.0425-0.17060.1243-0.1568-0.10760.13660.1054-0.2138-0.2468-0.04890.1545-0.0886104.349108.0263-25.5578
151.45141.7823-3.6864.9674-2.7191.28990.04540.06150.0047-0.1825-0.0102-0.00340.01730.0292-0.0352-0.0506-0.2732-0.12030.01060.02450.0477109.613102.2047-28.922
162.3478-1.3592.50972.1922-1.92110-0.02980.02880.006-0.2618-0.13260.0282-0.12810.2010.16240.12790.0595-0.1054-0.01790.0066-0.098899.224390.3485-17.6166
170.7429-0.4163-0.6143-0.7283-1.903600.0136-0.0059-0.1129-0.0029-0.0369-0.08720.08680.01350.02340.08880.0733-0.16730.0787-0.01840.1732101.999477.9039-22.6097
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1000.811-1.5945-2.60063.11272.42731.58170.1507-0.11180.0290.0199-0.28210.06950.4910.0380.1314-0.0643-0.02970.01330.1073-0.0557-0.008774.873439.3546-60.2308
101-3.2332.5953-2.90345.6988-0.72063.68030.03440.00050.0890.01330.1044-0.19760.04020.1024-0.1388-0.09210.16850.03950.1198-0.0809-0.091679.4145.9094-59.2702
1025.87630.1408-0.69812.20931.38671.80530.0096-0.2133-0.15260.0682-0.0164-0.33390.1920.04730.00680.01240.028-0.0411-0.0596-0.0089-0.070879.42637.1257-56.9332
1032.1263-1.29190.08913.51691.11032.7345-0.14890.12210.23910.01390.1330.0127-0.0707-0.17470.01580.29220.0367-0.1865-0.10450.0266-0.023675.228499.1567-44.3738
104-2.72940.5143-4.2067.10532.33192.11580.0391-0.1916-0.01350.1166-0.06560.1061-0.03-0.07610.02650.08080.0284-0.2482-0.14730.01810.216466.568398.7963-43.0872
1053.3617-1.841.38044.18480.89184.27980.02610.19890.1317-0.3197-0.0833-0.0312-0.2454-0.17790.05710.2888-0.0685-0.2059-0.29270.0988-0.15175.336998.0867-49.167
106-0.2373-0.62373.86943.5187-1.34192.14030.04410.08170.02160.0385-0.14540.1343-0.26130.05770.10130.09030.0281-0.03980.0698-0.041-0.165978.828281.8236-37.7506
1070.14420.52782.35440.5614-1.35651.84150.0193-0.0599-0.0473-0.03450.0309-0.10750.00630.0277-0.05030.0144-0.0001-0.12140.1706-0.09420.136188.674374.8616-43.5574
1081.69020.41863.46252.6597-0.90046.41420.00960.23170.0443-0.24970.03450.0462-0.4060.2064-0.0441-0.03440.0263-0.0393-0.1542-0.0153-0.107882.154281.4268-40.0073
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{ 0|2 - 0|48 }
2X-RAY DIFFRACTION2{ 0|49 - 0|60 }
3X-RAY DIFFRACTION3{ 0|61 - 0|98 }
4X-RAY DIFFRACTION4{ 1|7 - 1|47 }
5X-RAY DIFFRACTION5{ 1|48 - 1|57 }
6X-RAY DIFFRACTION6{ 1|58 - 1|99 }
7X-RAY DIFFRACTION7{ 2|2 - 2|47 }
8X-RAY DIFFRACTION8{ 2|48 - 2|73 }
9X-RAY DIFFRACTION9{ 2|74 - 2|98 }
10X-RAY DIFFRACTION10{ 3|7 - 3|47 }
11X-RAY DIFFRACTION11{ 3|48 - 3|66 }
12X-RAY DIFFRACTION12{ 3|67 - 3|99 }
13X-RAY DIFFRACTION13{ 4|2 - 4|52 }
14X-RAY DIFFRACTION14{ 4|53 - 4|84 }
15X-RAY DIFFRACTION15{ 4|85 - 4|98 }
16X-RAY DIFFRACTION16{ 5|7 - 5|48 }
17X-RAY DIFFRACTION17{ 5|49 - 5|57 }
18X-RAY DIFFRACTION18{ 5|58 - 5|99 }
19X-RAY DIFFRACTION19{ 6|2 - 6|45 }
20X-RAY DIFFRACTION20{ 6|46 - 6|51 }
21X-RAY DIFFRACTION21{ 6|52 - 6|98 }
22X-RAY DIFFRACTION22{ 7|7 - 7|47 }
23X-RAY DIFFRACTION23{ 7|48 - 7|64 }
24X-RAY DIFFRACTION24{ 7|65 - 7|99 }
25X-RAY DIFFRACTION25{ 8|2 - 8|30 }
26X-RAY DIFFRACTION26{ 8|31 - 8|56 }
27X-RAY DIFFRACTION27{ 8|57 - 8|98 }
28X-RAY DIFFRACTION28{ 9|7 - 9|49 }
29X-RAY DIFFRACTION29{ 9|50 - 9|57 }
30X-RAY DIFFRACTION30{ 9|58 - 9|99 }
31X-RAY DIFFRACTION31{ A|2 - A|43 }
32X-RAY DIFFRACTION32{ A|44 - A|72 }
33X-RAY DIFFRACTION33{ A|73 - A|98 }
34X-RAY DIFFRACTION34{ B|7 - B|46 }
35X-RAY DIFFRACTION35{ B|47 - B|58 }
36X-RAY DIFFRACTION36{ B|59 - B|99 }
37X-RAY DIFFRACTION37{ C|2 - C|49 }
38X-RAY DIFFRACTION38{ C|50 - C|68 }
39X-RAY DIFFRACTION39{ C|69 - C|98 }
40X-RAY DIFFRACTION40{ D|7 - D|47 }
41X-RAY DIFFRACTION41{ D|48 - D|57 }
42X-RAY DIFFRACTION42{ D|58 - D|99 }
43X-RAY DIFFRACTION43{ E|2 - E|48 }
44X-RAY DIFFRACTION44{ E|49 - E|60 }
45X-RAY DIFFRACTION45{ E|61 - E|98 }
46X-RAY DIFFRACTION46{ F|7 - F|48 }
47X-RAY DIFFRACTION47{ F|49 - F|57 }
48X-RAY DIFFRACTION48{ F|58 - F|99 }
49X-RAY DIFFRACTION49{ G|2 - G|45 }
50X-RAY DIFFRACTION50{ G|46 - G|51 }
51X-RAY DIFFRACTION51{ G|52 - G|98 }
52X-RAY DIFFRACTION52{ H|7 - H|48 }
53X-RAY DIFFRACTION53{ H|49 - H|57 }
54X-RAY DIFFRACTION54{ H|58 - H|99 }
55X-RAY DIFFRACTION55{ I|2 - I|23 }
56X-RAY DIFFRACTION56{ I|24 - I|60 }
57X-RAY DIFFRACTION57{ I|61 - I|98 }
58X-RAY DIFFRACTION58{ J|7 - J|47 }
59X-RAY DIFFRACTION59{ J|48 - J|57 }
60X-RAY DIFFRACTION60{ J|58 - J|99 }
61X-RAY DIFFRACTION61{ K|2 - K|45 }
62X-RAY DIFFRACTION62{ K|46 - K|72 }
63X-RAY DIFFRACTION63{ K|73 - K|98 }
64X-RAY DIFFRACTION64{ L|7 - L|47 }
65X-RAY DIFFRACTION65{ L|48 - L|66 }
66X-RAY DIFFRACTION66{ L|67 - L|99 }
67X-RAY DIFFRACTION67{ M|2 - M|42 }
68X-RAY DIFFRACTION68{ M|43 - M|51 }
69X-RAY DIFFRACTION69{ M|52 - M|98 }
70X-RAY DIFFRACTION70{ N|7 - N|48 }
71X-RAY DIFFRACTION71{ N|49 - N|57 }
72X-RAY DIFFRACTION72{ N|58 - N|99 }
73X-RAY DIFFRACTION73{ O|2 - O|36 }
74X-RAY DIFFRACTION74{ O|37 - O|67 }
75X-RAY DIFFRACTION75{ O|68 - O|98 }
76X-RAY DIFFRACTION76{ P|7 - P|48 }
77X-RAY DIFFRACTION77{ P|49 - P|57 }
78X-RAY DIFFRACTION78{ P|58 - P|99 }
79X-RAY DIFFRACTION79{ Q|2 - Q|52 }
80X-RAY DIFFRACTION80{ Q|53 - Q|87 }
81X-RAY DIFFRACTION81{ Q|88 - Q|98 }
82X-RAY DIFFRACTION82{ R|7 - R|48 }
83X-RAY DIFFRACTION83{ R|49 - R|57 }
84X-RAY DIFFRACTION84{ R|58 - R|99 }
85X-RAY DIFFRACTION85{ S|2 - S|42 }
86X-RAY DIFFRACTION86{ S|43 - S|59 }
87X-RAY DIFFRACTION87{ S|60 - S|98 }
88X-RAY DIFFRACTION88{ T|7 - T|48 }
89X-RAY DIFFRACTION89{ T|49 - T|57 }
90X-RAY DIFFRACTION90{ T|58 - T|99 }
91X-RAY DIFFRACTION91{ U|2 - U|49 }
92X-RAY DIFFRACTION92{ U|50 - U|61 }
93X-RAY DIFFRACTION93{ U|62 - U|98 }
94X-RAY DIFFRACTION94{ V|7 - V|45 }
95X-RAY DIFFRACTION95{ V|46 - V|57 }
96X-RAY DIFFRACTION96{ V|58 - V|99 }
97X-RAY DIFFRACTION97{ W|2 - W|49 }
98X-RAY DIFFRACTION98{ W|50 - W|71 }
99X-RAY DIFFRACTION99{ W|72 - W|98 }
100X-RAY DIFFRACTION100{ X|7 - X|48 }
101X-RAY DIFFRACTION101{ X|49 - X|66 }
102X-RAY DIFFRACTION102{ X|67 - X|99 }
103X-RAY DIFFRACTION103{ Y|2 - Y|49 }
104X-RAY DIFFRACTION104{ Y|50 - Y|60 }
105X-RAY DIFFRACTION105{ Y|61 - Y|98 }
106X-RAY DIFFRACTION106{ Z|7 - Z|47 }
107X-RAY DIFFRACTION107{ Z|48 - Z|58 }
108X-RAY DIFFRACTION108{ Z|59 - Z|99 }

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