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- PDB-4v8k: Crystal structure of the LH1-RC complex from Thermochromatium tep... -

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Basic information

Entry
Database: PDB / ID: 4v8k
TitleCrystal structure of the LH1-RC complex from Thermochromatium tepidum in P21 form
Components
  • (Photosynthetic reaction center ...Photosynthetic reaction centre) x 4
  • LH1 alpha polypeptide
  • LH1 beta polypeptide
KeywordsPHOTOSYNTHESIS
Function / homology
Function and homology information


organelle inner membrane / plasma membrane-derived chromatophore membrane / plasma membrane light-harvesting complex / bacteriochlorophyll binding / photosynthetic electron transport in photosystem II / photosynthesis, light reaction / electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity / photosynthesis / electron transfer activity / iron ion binding ...organelle inner membrane / plasma membrane-derived chromatophore membrane / plasma membrane light-harvesting complex / bacteriochlorophyll binding / photosynthetic electron transport in photosystem II / photosynthesis, light reaction / electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity / photosynthesis / electron transfer activity / iron ion binding / heme binding / membrane / metal ion binding / plasma membrane
Similarity search - Function
Photosynthetic reaction centre, cytochrome c subunit / Multihaem cytochrome, PRC subunit superfamily / Photosynthetic reaction centre cytochrome C subunit / Antenna complex, alpha subunit / Antenna complex, beta domain superfamily / Antenna complex, alpha subunit conserved site / Antenna complexes alpha subunits signature. / Light-harvesting protein B beta chain / Antenna complex, alpha/beta subunit / Light-harvesting complex ...Photosynthetic reaction centre, cytochrome c subunit / Multihaem cytochrome, PRC subunit superfamily / Photosynthetic reaction centre cytochrome C subunit / Antenna complex, alpha subunit / Antenna complex, beta domain superfamily / Antenna complex, alpha subunit conserved site / Antenna complexes alpha subunits signature. / Light-harvesting protein B beta chain / Antenna complex, alpha/beta subunit / Light-harvesting complex / Antenna complex alpha/beta subunit / Multiheme cytochrome c family profile. / Photosynthetic reaction centre, H subunit / Bacterial photosynthetic reaction centre, H-chain, C-terminal / Photosynthetic reaction centre, M subunit / Photosynthetic reaction centre, H subunit, N-terminal / Photosynthetic reaction centre, H subunit, N-terminal domain superfamily / Photosynthetic reaction centre, H-chain N-terminal region / PRC-barrel domain / PRC-barrel domain / Photosynthetic reaction centre, L subunit / PRC-barrel-like superfamily / Multiheme cytochrome superfamily / Photosynthetic reaction centre, L/M / Photosystem II protein D1/D2 superfamily / Photosynthetic reaction centre protein / Photosynthetic reaction center proteins signature.
Similarity search - Domain/homology
BACTERIOCHLOROPHYLL A / BACTERIOPHEOPHYTIN A / SPIRILLOXANTHIN / : / PROTOPORPHYRIN IX CONTAINING FE / MENAQUINONE 8 / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / PHOSPHATE ION / Ubiquinone-8 / Reaction center protein M chain ...BACTERIOCHLOROPHYLL A / BACTERIOPHEOPHYTIN A / SPIRILLOXANTHIN / : / PROTOPORPHYRIN IX CONTAINING FE / MENAQUINONE 8 / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / PHOSPHATE ION / Ubiquinone-8 / Reaction center protein M chain / LH1 beta polypeptide / LH1 alpha polypeptide / Reaction center protein L chain / Photosynthetic reaction center cytochrome c subunit / Photosynthetic reaction center H subunit
Similarity search - Component
Biological speciesThermochromatium tepidum (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MIR / Resolution: 3.006 Å
AuthorsNiwa, S. / Takeda, K. / Wang-Otomo, Z.-Y. / Miki, K.
CitationJournal: Nature / Year: 2014
Title: Structure of the LH1-RC complex from Thermochromatium tepidum at 3.0 angstrom
Authors: Niwa, S. / Yu, L.J. / Takeda, K. / Hirano, Y. / Kawakami, T. / Wang-Otomo, Z.Y. / Miki, K.
History
DepositionNov 22, 2013Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 9, 2014Provider: repository / Type: Initial release
SupersessionDec 10, 2014ID: 3WMN, 3WMO
Revision 1.1Dec 10, 2014Group: Other
Revision 1.2Jun 7, 2017Group: Other
Revision 1.3Mar 20, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
AC: Photosynthetic reaction center cytochrome c subunit
AL: Photosynthetic reaction center L subunit
AM: Photosynthetic reaction center M subunit
AH: Photosynthetic reaction center H subunit
AA: LH1 alpha polypeptide
AB: LH1 beta polypeptide
AD: LH1 alpha polypeptide
AE: LH1 beta polypeptide
AF: LH1 alpha polypeptide
AG: LH1 beta polypeptide
AI: LH1 alpha polypeptide
AJ: LH1 beta polypeptide
AK: LH1 alpha polypeptide
AN: LH1 beta polypeptide
AO: LH1 alpha polypeptide
AP: LH1 beta polypeptide
AQ: LH1 alpha polypeptide
AR: LH1 beta polypeptide
AS: LH1 alpha polypeptide
AT: LH1 beta polypeptide
AU: LH1 alpha polypeptide
AV: LH1 beta polypeptide
AW: LH1 alpha polypeptide
AX: LH1 beta polypeptide
AY: LH1 alpha polypeptide
AZ: LH1 beta polypeptide
A1: LH1 alpha polypeptide
A2: LH1 beta polypeptide
A3: LH1 alpha polypeptide
A4: LH1 beta polypeptide
A5: LH1 alpha polypeptide
A6: LH1 beta polypeptide
A7: LH1 alpha polypeptide
A8: LH1 beta polypeptide
A9: LH1 alpha polypeptide
A0: LH1 beta polypeptide
BC: Photosynthetic reaction center cytochrome c subunit
BL: Photosynthetic reaction center L subunit
BM: Photosynthetic reaction center M subunit
BH: Photosynthetic reaction center H subunit
BA: LH1 alpha polypeptide
BB: LH1 beta polypeptide
BD: LH1 alpha polypeptide
BE: LH1 beta polypeptide
BF: LH1 alpha polypeptide
BG: LH1 beta polypeptide
BI: LH1 alpha polypeptide
BJ: LH1 beta polypeptide
BK: LH1 alpha polypeptide
BN: LH1 beta polypeptide
BO: LH1 alpha polypeptide
BP: LH1 beta polypeptide
BQ: LH1 alpha polypeptide
BR: LH1 beta polypeptide
BS: LH1 alpha polypeptide
BT: LH1 beta polypeptide
BU: LH1 alpha polypeptide
BV: LH1 beta polypeptide
BW: LH1 alpha polypeptide
BX: LH1 beta polypeptide
BY: LH1 alpha polypeptide
BZ: LH1 beta polypeptide
B1: LH1 alpha polypeptide
B2: LH1 beta polypeptide
B3: LH1 alpha polypeptide
B4: LH1 beta polypeptide
B5: LH1 alpha polypeptide
B6: LH1 beta polypeptide
B7: LH1 alpha polypeptide
B8: LH1 beta polypeptide
B9: LH1 alpha polypeptide
B0: LH1 beta polypeptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)785,238241
Polymers681,23972
Non-polymers103,999169
Water37821
1
AC: Photosynthetic reaction center cytochrome c subunit
AL: Photosynthetic reaction center L subunit
AM: Photosynthetic reaction center M subunit
AH: Photosynthetic reaction center H subunit
AA: LH1 alpha polypeptide
AB: LH1 beta polypeptide
AD: LH1 alpha polypeptide
AE: LH1 beta polypeptide
AF: LH1 alpha polypeptide
AG: LH1 beta polypeptide
AI: LH1 alpha polypeptide
AJ: LH1 beta polypeptide
AK: LH1 alpha polypeptide
AN: LH1 beta polypeptide
AO: LH1 alpha polypeptide
AP: LH1 beta polypeptide
AQ: LH1 alpha polypeptide
AR: LH1 beta polypeptide
AS: LH1 alpha polypeptide
AT: LH1 beta polypeptide
AU: LH1 alpha polypeptide
AV: LH1 beta polypeptide
AW: LH1 alpha polypeptide
AX: LH1 beta polypeptide
AY: LH1 alpha polypeptide
AZ: LH1 beta polypeptide
A1: LH1 alpha polypeptide
A2: LH1 beta polypeptide
A3: LH1 alpha polypeptide
A4: LH1 beta polypeptide
A5: LH1 alpha polypeptide
A6: LH1 beta polypeptide
A7: LH1 alpha polypeptide
A8: LH1 beta polypeptide
A9: LH1 alpha polypeptide
A0: LH1 beta polypeptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)393,752123
Polymers340,62036
Non-polymers53,13287
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area209450 Å2
ΔGint-1823 kcal/mol
Surface area96530 Å2
MethodPISA
2
BC: Photosynthetic reaction center cytochrome c subunit
BL: Photosynthetic reaction center L subunit
BM: Photosynthetic reaction center M subunit
BH: Photosynthetic reaction center H subunit
BA: LH1 alpha polypeptide
BB: LH1 beta polypeptide
BD: LH1 alpha polypeptide
BE: LH1 beta polypeptide
BF: LH1 alpha polypeptide
BG: LH1 beta polypeptide
BI: LH1 alpha polypeptide
BJ: LH1 beta polypeptide
BK: LH1 alpha polypeptide
BN: LH1 beta polypeptide
BO: LH1 alpha polypeptide
BP: LH1 beta polypeptide
BQ: LH1 alpha polypeptide
BR: LH1 beta polypeptide
BS: LH1 alpha polypeptide
BT: LH1 beta polypeptide
BU: LH1 alpha polypeptide
BV: LH1 beta polypeptide
BW: LH1 alpha polypeptide
BX: LH1 beta polypeptide
BY: LH1 alpha polypeptide
BZ: LH1 beta polypeptide
B1: LH1 alpha polypeptide
B2: LH1 beta polypeptide
B3: LH1 alpha polypeptide
B4: LH1 beta polypeptide
B5: LH1 alpha polypeptide
B6: LH1 beta polypeptide
B7: LH1 alpha polypeptide
B8: LH1 beta polypeptide
B9: LH1 alpha polypeptide
B0: LH1 beta polypeptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)391,486118
Polymers340,62036
Non-polymers50,86782
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area203930 Å2
ΔGint-1751 kcal/mol
Surface area96550 Å2
MethodPISA
Unit cell
Length a, b, c (Å)167.159, 145.429, 210.528
Angle α, β, γ (deg.)90.00, 108.50, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Photosynthetic reaction center ... , 4 types, 8 molecules ACBCALBLAMBMAHBH

#1: Protein Photosynthetic reaction center cytochrome c subunit


Mass: 43177.531 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Thermochromatium tepidum (bacteria) / References: UniProt: D2Z0P5
#2: Protein Photosynthetic reaction center L subunit


Mass: 31520.771 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Thermochromatium tepidum (bacteria) / References: UniProt: D2Z0P3
#3: Protein Photosynthetic reaction center M subunit


Mass: 36605.715 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Thermochromatium tepidum (bacteria) / References: UniProt: A8ASG6
#4: Protein Photosynthetic reaction center H subunit


Mass: 28213.305 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Thermochromatium tepidum (bacteria) / References: UniProt: D2Z0P9

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Protein / Protein/peptide , 2 types, 64 molecules AAADAFAIAKAOAQASAUAWAYA1A3A5A7A9BABDBFBIBKBOBQBSBUBWBYB1B3B5...

#5: Protein ...
LH1 alpha polypeptide


Mass: 7034.442 Da / Num. of mol.: 32 / Source method: isolated from a natural source / Source: (natural) Thermochromatium tepidum (bacteria) / References: UniProt: D2Z0P2
#6: Protein/peptide ...
LH1 beta polypeptide


Mass: 5534.452 Da / Num. of mol.: 32 / Source method: isolated from a natural source / Source: (natural) Thermochromatium tepidum (bacteria) / References: UniProt: D2Z0P1

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Non-polymers , 11 types, 190 molecules

#7: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B


Mass: 616.487 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#8: Chemical...
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: Ca
#9: Chemical...
ChemComp-BCL / BACTERIOCHLOROPHYLL A / Bacteriochlorophyll


Mass: 911.504 Da / Num. of mol.: 72 / Source method: obtained synthetically / Formula: C55H74MgN4O6
#10: Chemical
ChemComp-BPH / BACTERIOPHEOPHYTIN A / Pheophytin


Mass: 889.215 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C55H76N4O6
#11: Chemical ChemComp-UQ8 / Ubiquinone-8 / 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-oc taen-1-yl]cyclohexa-2,5-diene-1,4-dione


Mass: 727.109 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C49H74O4
#12: Chemical ChemComp-FE / FE (III) ION / Iron


Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe
#13: Chemical ChemComp-MQ8 / MENAQUINONE 8 / 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE / Vitamin K2


Mass: 717.116 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C51H72O2
#14: Chemical...
ChemComp-CRT / SPIRILLOXANTHIN / RHODOVIOLASCIN


Mass: 596.925 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: C42H60O2
#15: Chemical
ChemComp-PEF / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL / Phosphatidylethanolamine


Mass: 691.959 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C37H74NO8P / Comment: phospholipid*YM
#16: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO4
#17: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 21 / 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: 3.56 Å3/Da / Density % sol: 65.47 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.4
Details: 20mM Tris-HCl (pH 7.4), 50mM CaCl2, 0.54% DPC, 2% glycerol, 14% PEG 3000 , VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å
DetectorType: RAYONIX MX225HE / Detector: CCD / Date: Jan 30, 2011
RadiationMonochromator: Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
ReflectionResolution: 3→50 Å / Num. all: 167629 / Num. obs: 167629 / % possible obs: 88.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.4 % / Biso Wilson estimate: 55.76 Å2 / Rsym value: 0.087 / Net I/σ(I): 9.14
Reflection shellResolution: 3→3.11 Å / Redundancy: 2.1 % / Mean I/σ(I) obs: 1.73 / Rsym value: 0.377 / % possible all: 71.8

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Processing

Software
NameVersionClassification
HKL-2000data collection
SOLVEphasing
PHENIX(phenix.refine: 1.8.1_1168)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MIR / Resolution: 3.006→43.794 Å / FOM work R set: 0.5941 / SU ML: 0.8 / σ(F): 3 / Phase error: 45.07 / Stereochemistry target values: MLHL
RfactorNum. reflection% reflectionSelection details
Rfree0.3564 8410 5.02 %RANDOM
Rwork0.3354 159128 --
obs0.3364 167538 --
all-167629 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 134.85 Å2
Refinement stepCycle: LAST / Resolution: 3.006→43.794 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms21858 0 3711 12 25581
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.02953035
X-RAY DIFFRACTIONf_angle_d2.31273591
X-RAY DIFFRACTIONf_chiral_restr0.1087492
X-RAY DIFFRACTIONf_plane_restr0.0148518
X-RAY DIFFRACTIONf_dihedral_angle_d19.85719393
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.0059-3.11340.41686480.411126721332070
3.1134-3.2380.41837650.4105144951526081
3.238-3.38530.41458390.407157091654888
3.3853-3.56370.41368040.3984161471695190
3.5637-3.78680.38628760.3766161311700790
3.7868-4.0790.37198640.3496159991686389
4.079-4.48920.36428470.3242161591700690
4.4892-5.13790.30969050.2888166191752492
5.1379-6.46980.33869320.3006172971822996
6.4698-43.79810.31529300.29179001883097
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.3665-0.5120.18040.6553-0.19340.8011-0.14910.28040.14710.26670.30510.0175-0.5248-0.00070.10060.4778-0.14890.06740.78710.08070.308-10.0337-6.2513127.718
20.204-0.0562-0.01590.01770.0183-0.0046-0.199-0.1665-0.35930.17720.2786-0.2646-0.4279-0.03710.2540.9715-0.16640.23590.64180.19140.5499-20.15466.5184134.7996
30.58730.1572-0.10110.655-0.12710.04680.07160.55750.02380.4747-0.06180.20440.1451-0.3915-0.04060.373-0.02950.09730.4903-0.1280.3319-20.05642.0871116.4823
40.0682-0.01550.04870.11690.06260.1050.12690.0269-0.06230.2154-0.169-0.01260.3098-0.1717-0.13510.4798-0.4886-0.03790.745-0.49610.6226-6.1327-11.213769.2509
50.7632-0.1848-0.17650.424-0.12510.28720.1947-0.017-0.1247-0.41340.0943-0.1111-0.09490.56760.62090.0917-0.254-0.00031.08280.05690.595929.57090.018466.398
60.47750.12680.17820.07030.14070.3319-0.0623-0.1486-0.46120.18820.18130.00830.14740.0660.20840.58940.42880.24260.6094-0.01390.58621.8909-20.305269.4041
70.5606-0.20260.18010.63930.84321.498-0.17550.33280.11170.62080.0316-0.02450.80070.5103-0.62270.2736-0.06890.062-0.0829-0.09040.4745.1182-7.35790.2978
80.61360.5013-0.09630.27880.07890.55040.19780.3219-0.2292-0.12820.32550.2579-0.57620.01981.6310.224-0.36070.0373-0.11460.3250.52535.246222.409886.0415
90.77980.2766-0.32070.227-0.09720.7782-0.06010.6020.45550.00810.15980.035-0.0932-0.25930.52870.16190.0005-0.0826-0.089-0.18940.4181-6.02993.54981.9791
100.1329-0.164-0.01550.20890.02610.0132-0.0422-0.02670.019-0.0101-0.0808-0.0267-0.0684-0.0318-0.03371.441-0.01030.56221.42010.05110.574-23.93315.1155148.2662
110.07050.00840.06170.01690.00940.0536-0.07110.02740.0649-0.013-0.03550.0142-0.1803-0.0412-0.02691.04690.03120.02740.9539-0.08010.2195-19.98087.8588134.9268
120.00350.0016-0.0035-0.0014-0.00180.0026-0.06170.00310.031-0.0004-0.04190.0270.01390.0705-0.1021.2917-0.0131-0.15561.2543-0.31360.3307-18.9242-2.8536108.5375
13-0.001-0.00040.00010.16580.08940.04760.04840.01290.013-0.06620.04520.06570.0516-0.03590.04750.72010.1078-0.0950.54340.35360.3752-17.7409-5.2119122.4664
140.1276-0.07960.06670.43540.05930.06040.02330.0315-0.0112-0.0090.009-0.0081-0.087-0.01490.13850.25580.0004-0.22810.4758-0.02080.0902-2.006111.325391.1652
150.0330.00590.003-0.0009-0.00010.00040.04930.0460.0398-0.0975-0.0645-0.03510.02340.0508-0.05610.7517-0.14130.12420.49070.38740.42240.5679-6.04192.4297
160.00270.0161-0.00570.0631-0.02560.004-0.01540.0435-0.0984-0.0298-0.05460.0719-0.0325-0.0449-0.01420.46570.2310.01610.37440.13010.8274-7.02114.435288.8549
170.25890.07820.03310.53670.01220.04650.08310.03630.0049-0.03760.07980.15550.03270.0450.52770.3321-0.7080.10830.31870.00880.3621-1.4412-11.879286.7949
180.1967-0.0402-0.18880.0931-0.02460.22380.0708-0.18170.11420.1154-0.02210.0587-0.17060.1513-0.05450.3759-0.23450.16110.9032-0.050.6171-0.859716.616383.0259
190.2336-0.3622-0.34150.6260.75821.31030.1748-0.20030.13030.1026-0.11340.0451-0.08590.05720.22660.3922-0.54010.3150.7269-0.4225-0.01586.3341-13.258284.1985
200.0145-0.0101-0.00450.00440.00420.0029-0.0149-0.00490.0122-0.1104-0.0642-0.14960.0317-0.0109-0.00010.53990.02750.081.0125-0.08150.8298-10.20820.69590.6185
210.01230.0248-0.00350.023-0.0048-0.0012-0.0342-0.00030.02960.0316-0.0556-0.02440.1453-0.08230.00010.957-0.0347-0.20371.0320.30971.14045.7346-15.21374.6892
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1080.22-0.11310.04320.1121-0.07190.06110.3173-0.10950.0710.11630.1727-0.18370.075-0.01760.01081.48010.1019-0.37991.0509-0.10160.952219.7965-4.5995-14.3133
1090.01470.01890.0269-0.01330.00460.03090.30510.31580.3949-0.2559-0.15840.57590.057-0.14840.0031.4978-0.61140.2362.08410.05021.01911.4092-9.0544-17.6247
1100.1816-0.06440.0330.4988-0.48210.46450.502-0.0245-0.3666-0.34030.4533-0.218700.1890.36971.3962-0.56740.03931.3439-0.45961.379923.0865-20.139-10.7293
1110.2001-0.15280.12110.33620.02680.1280.1382-0.2457-0.08460.1311-0.2220.5560.2244-0.17650.13231.7872-0.827-0.0892.1609-0.83511.8215.7635-26.6018-12.8913
1120.1572-0.04950.1250.1459-0.02640.1234-0.0250.2298-0.47410.4527-0.13920.25830.27830.08260.00772.5255-0.2798-0.21771.2821-0.42931.506429.433-32.8362-3.6908
1130.07280.05070.05220.0391-0.00580.1047-0.1215-0.0290.1292-0.1536-0.06960.3929-0.02790.0171-0.01151.9109-0.55180.35650.9995-0.37771.533124.1616-41.692-3.8813
1140.0745-0.06590.08910.0535-0.07390.1040.1006-0.005-0.14210.0867-0.14610.13910.23560.14030.03852.57540.07170.20450.78920.41241.347339.3978-41.55115.4315
1150.0645-0.00620.04250.0102-0.03160.47750.11690.0234-0.0673-0.2121-0.07770.10820.2194-0.12210.0092.3578-0.0420.79640.7058-0.00741.386137.1239-51.16148.1117
1160.133-0.0840.00590.3241-0.06010.0930.23450.1565-0.1114-0.3438-0.1618-0.2010.26040.08830.25372.29330.498-0.08850.69870.41880.936351.1974-42.809615.3073
1170.1157-0.03250.0860.1273-0.04450.06570.1249-0.09890.04160.3846-0.33430.14520.1816-0.073603.25730.9762-0.09242.6954-0.13582.040251.8963-51.350820.5383
1180.71380.2848-0.4970.1065-0.19170.3284-0.5416-0.2309-0.79930.2204-0.29820.10720.42290.1619-0.03383.25210.2138-0.49072.8710.05291.912574.4857-22.116652.2642
1190.09090.107-0.00550.10240.01240.03440.1352-0.1070.3126-0.03880.3128-0.0053-0.1420.161902.7777-0.0631-0.75132.4796-0.90943.70745.948249.231729.0323
1200.0379-0.02590.00810.0144-0.0024-0.00310.22670.1629-0.3477-0.10360.13560.16120.0603-0.089901.37260.94580.12212.3588-0.00782.57136.200133.7031-8.6428
1210.0067-0.0374-0.02210.09670.08930.0588-0.1942-0.1156-0.0569-0.1134-0.1075-0.04390.09880.0217-02.6830.18680.47722.4795-0.14012.278329.2725-49.379112.2829
1220.00750.04360.02840.02350.06150.0057-0.32910.1267-0.0414-0.0011-0.2715-0.04330.2507-0.0984-02.26770.45420.50963.12350.14322.778184.3066-29.94299.7277
123-0.0014-0.03820.02540.009-0.0190.01210.241-0.393-1.02910.1317-0.1512-0.46920.23550.2226-0.00024.0313-0.5647-0.41553.7727-0.88722.839288.004423.514311.0763
1240.0565-0.00280.10940.0916-0.11350.2568-0.09690.0078-0.57390.176-0.18950.0369-0.22610.1652-0.08942.65290.58140.54332.5192-0.91251.908846.481431.5174-25.4345
125-0.001-0.0056-0.00130.0029-0.0085-0.0033-0.2950.0540.45460.0317-0.17070.0890.20.0107-02.71640.15610.51142.93450.17993.092141.0772-17.6124-30.5433
1260.3649-0.1396-0.27470.53990.2340.61290.0917-0.0836-0.6436-0.33550.27390.3116-0.0605-0.58710.21981.4093-0.70630.03631.26160.34411.152742.5768-0.988717.2006
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN AC AND RESID 17:84)
2X-RAY DIFFRACTION2(CHAIN AC AND RESID 85:183)
3X-RAY DIFFRACTION3(CHAIN AC AND RESID 184:333)
4X-RAY DIFFRACTION4(CHAIN AH AND RESID 2:45)
5X-RAY DIFFRACTION5(CHAIN AH AND RESID 46:259)
6X-RAY DIFFRACTION6(CHAIN AL AND RESID 2:30)
7X-RAY DIFFRACTION7(CHAIN AL AND RESID 31:281)
8X-RAY DIFFRACTION8(CHAIN AM AND RESID 2:102)
9X-RAY DIFFRACTION9(CHAIN AM AND RESID 103:320)
10X-RAY DIFFRACTION10(CHAIN AC AND RESID 501:501)
11X-RAY DIFFRACTION11(CHAIN AC AND RESID 502:502)
12X-RAY DIFFRACTION12(CHAIN AC AND RESID 503:503)
13X-RAY DIFFRACTION13(CHAIN AC AND RESID 504:504)
14X-RAY DIFFRACTION14(CHAIN AM AND RESID 401:401)
15X-RAY DIFFRACTION15(CHAIN AL AND RESID 301:301)
16X-RAY DIFFRACTION16(CHAIN AM AND RESID 402:402)
17X-RAY DIFFRACTION17(CHAIN AL AND RESID 303:303)
18X-RAY DIFFRACTION18(CHAIN AM AND RESID 403:403)
19X-RAY DIFFRACTION19(CHAIN AL AND RESID 302:302)
20X-RAY DIFFRACTION20(CHAIN AM AND RESID 406:406)
21X-RAY DIFFRACTION21(CHAIN AM AND RESID 405:405)
22X-RAY DIFFRACTION22(CHAIN AL AND RESID 304:304)
23X-RAY DIFFRACTION23(CHAIN AA AND (RESID 103:103 OR RESID 8:52 OR RESID 101:101))
24X-RAY DIFFRACTION24(CHAIN AB AND (RESID 7:46 OR RESID 101:101))
25X-RAY DIFFRACTION25(CHAIN AD AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
26X-RAY DIFFRACTION26(CHAIN AE AND (RESID 7:46 OR RESID 101:101))
27X-RAY DIFFRACTION27(CHAIN AF AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
28X-RAY DIFFRACTION28(CHAIN AG AND (RESID 7:46 OR RESID 101:101))
29X-RAY DIFFRACTION29(CHAIN AI AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
30X-RAY DIFFRACTION30(CHAIN AJ AND (RESID 7:46 OR RESID 101:101))
31X-RAY DIFFRACTION31(CHAIN AK AND (RESID 101:101 OR RESID 8:52 OR RESID 102:102))
32X-RAY DIFFRACTION32(CHAIN AN AND (RESID 7:46 OR RESID 101:101))
33X-RAY DIFFRACTION33(CHAIN AO AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
34X-RAY DIFFRACTION34(CHAIN AP AND (RESID 7:46 OR RESID 101:101))
35X-RAY DIFFRACTION35(CHAIN AQ AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
36X-RAY DIFFRACTION36(CHAIN AR AND (RESID 7:46 OR RESID 101:101))
37X-RAY DIFFRACTION37(CHAIN AS AND (RESID 8:52 OR RESID 103:103 OR RESID 102:102))
38X-RAY DIFFRACTION38(CHAIN AT AND (RESID 7:46 OR RESID 101:101))
39X-RAY DIFFRACTION39(CHAIN AU AND (RESID 101:101 OR RESID 8:52 OR RESID 102:102))
40X-RAY DIFFRACTION40(CHAIN AV AND (RESID 7:46 OR RESID 102:102))
41X-RAY DIFFRACTION41(CHAIN AW AND (RESID 8:52 OR RESID 101:101)) OR (CHAIN AV AND RESID 101:101)
42X-RAY DIFFRACTION42(CHAIN AX AND (RESID 7:46 OR RESID 101:101))
43X-RAY DIFFRACTION43(CHAIN AY AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
44X-RAY DIFFRACTION44(CHAIN AZ AND (RESID 7:46 OR RESID 101:101))
45X-RAY DIFFRACTION45(CHAIN A1 AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
46X-RAY DIFFRACTION46(CHAIN A2 AND (RESID 7:46 OR RESID 101:101))
47X-RAY DIFFRACTION47(CHAIN A3 AND (RESID 102:102 OR RESID 8:52 OR RESID 103:103))
48X-RAY DIFFRACTION48(CHAIN A3 AND RESID 104:104) OR (CHAIN A4 AND RESID 7:46)
49X-RAY DIFFRACTION49(CHAIN A5 AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
50X-RAY DIFFRACTION50(CHAIN A6 AND (RESID 7:46 OR RESID 101:101))
51X-RAY DIFFRACTION51(CHAIN A7 AND (RESID 8:52 OR RESID 103:103 OR RESID 101:101))
52X-RAY DIFFRACTION52(CHAIN A8 AND (RESID 7:46 OR RESID 101:101))
53X-RAY DIFFRACTION53(CHAIN A9 AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
54X-RAY DIFFRACTION54(CHAIN A0 AND (RESID 7:46 OR RESID 102:102))
55X-RAY DIFFRACTION55(CHAIN AI AND RESID 3:7) OR (CHAIN AD AND RESID 5:7) OR (CHAIN AF AND RESID 3:7)
56X-RAY DIFFRACTION56(CHAIN AQ AND RESID 5:7) OR (CHAIN AK AND RESID 4:7) OR (CHAIN AS AND RESID 3:7) OR (CHAIN AO AND RESID 3:7)
57X-RAY DIFFRACTION57(CHAIN AY AND RESID 2:7) OR (CHAIN A1 AND RESID 4:7) OR (CHAIN AU AND RESID 2:7) OR (CHAIN AW AND RESID 2:7)
58X-RAY DIFFRACTION58(CHAIN A9 AND RESID 2:7) OR (CHAIN A3 AND RESID 5:7) OR (CHAIN A5 AND RESID 4:7) OR (CHAIN A7 AND RESID 2:7)
59X-RAY DIFFRACTION59(CHAIN AA AND RESID 53:55) OR (CHAIN AI AND RESID 53:61) OR (CHAIN AD AND RESID 53:61) OR (CHAIN AF AND RESID 53:61)
60X-RAY DIFFRACTION60(CHAIN AQ AND RESID 53:61) OR (CHAIN AK AND RESID 53:61) OR (CHAIN AS AND RESID 53:61) OR (CHAIN AO AND RESID 53:61)
61X-RAY DIFFRACTION61(CHAIN AY AND RESID 53:61) OR (CHAIN A1 AND RESID 53:61) OR (CHAIN AU AND RESID 53:61) OR (CHAIN AW AND RESID 53:61)
62X-RAY DIFFRACTION62(CHAIN A9 AND RESID 53:61) OR (CHAIN A3 AND RESID 53:61) OR (CHAIN A5 AND RESID 53:59)
63X-RAY DIFFRACTION63(CHAIN AA AND RESID 102:102) OR (CHAIN AB AND RESID 102:102) OR (CHAIN A7 AND RESID 102:102) OR (CHAIN AG AND RESID 102:102) OR (CHAIN AP AND RESID 102:102) OR (CHAIN AJ AND RESID 102:102) OR (CHAIN AN AND RESID 102:102) OR (CHAIN A1 AND RESID 103:103) OR (CHAIN A0 AND RESID 101:101) OR (CHAIN AS AND RESID 104:104) OR (CHAIN AR AND RESID 102:102) OR (CHAIN A5 AND RESID 103:103) OR (CHAIN AT AND RESID 102:102) OR (CHAIN AW AND RESID 102:102) OR (CHAIN AX AND RESID 102:102) OR (CHAIN A2 AND RESID 102:102)
64X-RAY DIFFRACTION64(CHAIN BC AND RESID 17:84)
65X-RAY DIFFRACTION65(CHAIN BC AND RESID 85:183)
66X-RAY DIFFRACTION66(CHAIN BC AND RESID 184:333)
67X-RAY DIFFRACTION67(CHAIN BH AND RESID 2:45)
68X-RAY DIFFRACTION68(CHAIN BH AND RESID 46:259)
69X-RAY DIFFRACTION69(CHAIN BL AND RESID 2:30)
70X-RAY DIFFRACTION70(CHAIN BL AND RESID 31:281)
71X-RAY DIFFRACTION71(CHAIN BM AND RESID 2:102)
72X-RAY DIFFRACTION72(CHAIN BM AND RESID 103:320)
73X-RAY DIFFRACTION73(CHAIN BC AND RESID 501:501)
74X-RAY DIFFRACTION74(CHAIN BC AND RESID 502:502)
75X-RAY DIFFRACTION75(CHAIN BC AND RESID 503:503)
76X-RAY DIFFRACTION76(CHAIN BC AND RESID 504:504)
77X-RAY DIFFRACTION77(CHAIN BM AND RESID 401:401)
78X-RAY DIFFRACTION78(CHAIN BL AND RESID 301:301)
79X-RAY DIFFRACTION79(CHAIN BM AND RESID 402:402)
80X-RAY DIFFRACTION80(CHAIN BL AND RESID 303:303)
81X-RAY DIFFRACTION81(CHAIN BM AND RESID 403:403)
82X-RAY DIFFRACTION82(CHAIN BL AND RESID 302:302)
83X-RAY DIFFRACTION83(CHAIN BM AND RESID 406:406)
84X-RAY DIFFRACTION84(CHAIN BM AND RESID 405:405)
85X-RAY DIFFRACTION85(CHAIN BL AND RESID 304:304)
86X-RAY DIFFRACTION86(CHAIN BA AND (RESID 103:103 OR RESID 8:52 OR RESID 101:101))
87X-RAY DIFFRACTION87(CHAIN BB AND (RESID 7:46 OR RESID 101:101))
88X-RAY DIFFRACTION88(CHAIN BD AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
89X-RAY DIFFRACTION89(CHAIN BE AND (RESID 7:46 OR RESID 101:101))
90X-RAY DIFFRACTION90(CHAIN BF AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
91X-RAY DIFFRACTION91(CHAIN BG AND (RESID 7:46 OR RESID 101:101))
92X-RAY DIFFRACTION92(CHAIN BI AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
93X-RAY DIFFRACTION93(CHAIN BJ AND (RESID 7:46 OR RESID 101:101))
94X-RAY DIFFRACTION94(CHAIN BK AND (RESID 101:101 OR RESID 8:52 OR RESID 102:102))
95X-RAY DIFFRACTION95(CHAIN BN AND (RESID 7:46 OR RESID 101:101))
96X-RAY DIFFRACTION96(CHAIN BO AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
97X-RAY DIFFRACTION97(CHAIN BP AND (RESID 7:46 OR RESID 101:101))
98X-RAY DIFFRACTION98(CHAIN BQ AND (RESID 8:52 OR RESID 103:103 OR RESID 102:102))
99X-RAY DIFFRACTION99(CHAIN BQ AND RESID 104:104) OR (CHAIN BR AND RESID 7:46)
100X-RAY DIFFRACTION100(CHAIN BS AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
101X-RAY DIFFRACTION101(CHAIN BT AND (RESID 7:46 OR RESID 101:101))
102X-RAY DIFFRACTION102(CHAIN BU AND (RESID 101:101 OR RESID 8:52 OR RESID 102:102))
103X-RAY DIFFRACTION103(CHAIN BV AND (RESID 7:46 OR RESID 101:101))
104X-RAY DIFFRACTION104(CHAIN BW AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
105X-RAY DIFFRACTION105(CHAIN BX AND (RESID 7:46 OR RESID 101:101))
106X-RAY DIFFRACTION106(CHAIN BY AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
107X-RAY DIFFRACTION107(CHAIN BZ AND (RESID 7:46 OR RESID 101:101))
108X-RAY DIFFRACTION108(CHAIN B1 AND (RESID 101:101 OR RESID 8:52 OR RESID 102:102))
109X-RAY DIFFRACTION109(CHAIN B2 AND (RESID 7:46 OR RESID 101:101))
110X-RAY DIFFRACTION110(CHAIN B3 AND (RESID 101:101 OR RESID 8:52 OR RESID 102:102))
111X-RAY DIFFRACTION111(CHAIN B4 AND (RESID 7:46 OR RESID 101:101))
112X-RAY DIFFRACTION112(CHAIN B5 AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
113X-RAY DIFFRACTION113(CHAIN B6 AND (RESID 7:46 OR RESID 101:101))
114X-RAY DIFFRACTION114(CHAIN B7 AND (RESID 8:52 OR RESID 103:103 OR RESID 101:101))
115X-RAY DIFFRACTION115(CHAIN B8 AND (RESID 7:46 OR RESID 101:101))
116X-RAY DIFFRACTION116(CHAIN B9 AND (RESID 8:52 OR RESID 102:102 OR RESID 101:101))
117X-RAY DIFFRACTION117(CHAIN B0 AND (RESID 7:46 OR RESID 102:102))
118X-RAY DIFFRACTION118(CHAIN BA AND RESID 2:7) OR (CHAIN BI AND RESID 7:7) OR (CHAIN BF AND RESID 4:7)
119X-RAY DIFFRACTION119(CHAIN BQ AND RESID 2:7) OR (CHAIN BK AND RESID 2:7) OR (CHAIN BS AND RESID 3:7) OR (CHAIN BO AND RESID 3:7)
120X-RAY DIFFRACTION120(CHAIN BU AND RESID 2:7) OR (CHAIN BW AND RESID 4:7)
121X-RAY DIFFRACTION121(CHAIN B9 AND RESID 2:7) OR (CHAIN B3 AND RESID 2:7) OR (CHAIN B5 AND RESID 2:7)
122X-RAY DIFFRACTION122(CHAIN BA AND RESID 53:56) OR (CHAIN BI AND RESID 53:56) OR (CHAIN BF AND RESID 53:59)
123X-RAY DIFFRACTION123(CHAIN BQ AND RESID 53:60) OR (CHAIN BK AND RESID 53:61) OR (CHAIN BS AND RESID 53:61) OR (CHAIN BO AND RESID 53:61)
124X-RAY DIFFRACTION124(CHAIN BY AND RESID 53:61) OR (CHAIN B1 AND RESID 53:61) OR (CHAIN BU AND RESID 53:59) OR (CHAIN BW AND RESID 53:61)
125X-RAY DIFFRACTION125(CHAIN B3 AND RESID 53:61) OR (CHAIN B7 AND RESID 53:61)
126X-RAY DIFFRACTION126(CHAIN BA AND RESID 102:102) OR (CHAIN BB AND RESID 102:102) OR (CHAIN B7 AND RESID 102:102) OR (CHAIN BG AND RESID 102:102) OR (CHAIN BF AND RESID 103:103) OR (CHAIN BO AND RESID 103:103) OR (CHAIN BN AND RESID 102:102) OR (CHAIN B1 AND RESID 103:103) OR (CHAIN B0 AND RESID 101:101) OR (CHAIN BS AND RESID 103:103) OR (CHAIN B2 AND RESID 102:102) OR (CHAIN BU AND RESID 103:103) OR (CHAIN BW AND RESID 103:103) OR (CHAIN BV AND RESID 102:102) OR (CHAIN B5 AND RESID 103:103) OR (CHAIN BP AND RESID 102:102)

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