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- PDB-4he8: Crystal structure of the membrane domain of respiratory complex I... -

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Basic information

Entry
Database: PDB / ID: 4he8
TitleCrystal structure of the membrane domain of respiratory complex I from Thermus thermophilus
Components(NADH-quinone oxidoreductase subunit ...) x 7
KeywordsOXIDOREDUCTASE / NADH-quinone oxidoreductase / complex I / proton pump / membrane protein / NADH / menaquinone / cytoplasmic membrane
Function / homology
Function and homology information


NADH dehydrogenase complex / : / NADH:ubiquinone reductase (non-electrogenic) activity / Translocases; Catalysing the translocation of protons; Linked to oxidoreductase reactions / oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor / NADH dehydrogenase activity / ubiquinone binding / NADH dehydrogenase (ubiquinone) activity / quinone binding / electron transport coupled proton transport ...NADH dehydrogenase complex / : / NADH:ubiquinone reductase (non-electrogenic) activity / Translocases; Catalysing the translocation of protons; Linked to oxidoreductase reactions / oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor / NADH dehydrogenase activity / ubiquinone binding / NADH dehydrogenase (ubiquinone) activity / quinone binding / electron transport coupled proton transport / ATP synthesis coupled electron transport / aerobic respiration / plasma membrane
Similarity search - Function
NADH-ubiquinone/plastoquinone oxidoreductase chain 6, subunit NuoJ / Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #2700 / NADH:ubiquinone/plastoquinone oxidoreductase, chain 3 / Helix Hairpins - #3510 / NAD(P)H-quinone oxidoreductase subunit 3, bacterial/plastid / NAD(P)H-quinone oxidoreductase, subunit N/subunit 2 / NADH-ubiquinone/plastoquinone oxidoreductase chain 6, subunit NuoJ / NADH-plastoquinone oxidoreductase, chain 5 subgroup / NADH-quinone oxidoreductase, chain M/4 / NADH-ubiquinone oxidoreductase chain 4L/K ...NADH-ubiquinone/plastoquinone oxidoreductase chain 6, subunit NuoJ / Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #2700 / NADH:ubiquinone/plastoquinone oxidoreductase, chain 3 / Helix Hairpins - #3510 / NAD(P)H-quinone oxidoreductase subunit 3, bacterial/plastid / NAD(P)H-quinone oxidoreductase, subunit N/subunit 2 / NADH-ubiquinone/plastoquinone oxidoreductase chain 6, subunit NuoJ / NADH-plastoquinone oxidoreductase, chain 5 subgroup / NADH-quinone oxidoreductase, chain M/4 / NADH-ubiquinone oxidoreductase chain 4L/K / NADH:ubiquinone/plastoquinone oxidoreductase, chain 6 / NADH-ubiquinone/plastoquinone oxidoreductase chain 6 / NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminal / NADH-quinone oxidoreductase, chain 5-like / NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminus / NADH-ubiquinone oxidoreductase chain 4L/Mnh complex subunit C1-like / NADH-ubiquinone/plastoquinone oxidoreductase chain 4L / NADH:ubiquinone/plastoquinone oxidoreductase, chain 3 / NADH:ubiquinone oxidoreductase, subunit 3 superfamily / NADH-ubiquinone/plastoquinone oxidoreductase, chain 3 / NADH:ubiquinone oxidoreductase, subunit 1, conserved site / Respiratory-chain NADH dehydrogenase subunit 1 signature 1. / Respiratory-chain NADH dehydrogenase subunit 1 signature 2. / NADH:ubiquinone oxidoreductase, subunit 1/F420H2 oxidoreductase subunit H / NADH dehydrogenase / NADH:ubiquinone oxidoreductase / NADH:quinone oxidoreductase/Mrp antiporter, membrane subunit / Proton-conducting membrane transporter / Four Helix Bundle (Hemerythrin (Met), subunit A) / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / Helix Hairpins / Up-down Bundle / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
NADH-quinone oxidoreductase subunit 7 / NADH-quinone oxidoreductase subunit 10 / NADH-quinone oxidoreductase subunit 11 / NADH-quinone oxidoreductase subunit 12 / NADH-quinone oxidoreductase subunit 13 / NADH-quinone oxidoreductase subunit 14 / NADH-quinone oxidoreductase subunit 8
Similarity search - Component
Biological speciesThermus thermophilus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.3 Å
AuthorsBaradaran, R. / Berrisford, J.M. / Minhas, G.S. / Sazanov, L.A.
CitationJournal: Nature / Year: 2013
Title: Crystal structure of the entire respiratory complex I.
Authors: Baradaran, R. / Berrisford, J.M. / Minhas, G.S. / Sazanov, L.A.
History
DepositionOct 3, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 13, 2013Provider: repository / Type: Initial release
Revision 1.1Mar 13, 2013Group: Database references
Revision 1.2Sep 20, 2023Group: 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_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
A: NADH-quinone oxidoreductase subunit 7
J: NADH-quinone oxidoreductase subunit 10
K: NADH-quinone oxidoreductase subunit 11
L: NADH-quinone oxidoreductase subunit 12
M: NADH-quinone oxidoreductase subunit 13
N: NADH-quinone oxidoreductase subunit 14
H: NADH-quinone oxidoreductase subunit 8
B: NADH-quinone oxidoreductase subunit 7
D: NADH-quinone oxidoreductase subunit 10
E: NADH-quinone oxidoreductase subunit 11
F: NADH-quinone oxidoreductase subunit 12
G: NADH-quinone oxidoreductase subunit 13
I: NADH-quinone oxidoreductase subunit 14
C: NADH-quinone oxidoreductase subunit 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)485,29918
Polymers483,31214
Non-polymers1,9864
Water00
1
A: NADH-quinone oxidoreductase subunit 7
J: NADH-quinone oxidoreductase subunit 10
K: NADH-quinone oxidoreductase subunit 11
L: NADH-quinone oxidoreductase subunit 12
M: NADH-quinone oxidoreductase subunit 13
N: NADH-quinone oxidoreductase subunit 14
H: NADH-quinone oxidoreductase subunit 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)242,6499
Polymers241,6567
Non-polymers9932
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area36890 Å2
ΔGint-409 kcal/mol
Surface area67160 Å2
MethodPISA
2
B: NADH-quinone oxidoreductase subunit 7
D: NADH-quinone oxidoreductase subunit 10
E: NADH-quinone oxidoreductase subunit 11
F: NADH-quinone oxidoreductase subunit 12
G: NADH-quinone oxidoreductase subunit 13
I: NADH-quinone oxidoreductase subunit 14
C: NADH-quinone oxidoreductase subunit 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)242,6499
Polymers241,6567
Non-polymers9932
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area36780 Å2
ΔGint-407 kcal/mol
Surface area67240 Å2
MethodPISA
Unit cell
Length a, b, c (Å)85.260, 120.540, 176.660
Angle α, β, γ (deg.)91.91, 95.73, 101.41
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24
15
25
16
26
17
27

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain L
211chain F
112chain M
212chain G
113chain N
213chain I
114chain A
214chain B
115chain J
215chain D
116chain K
216chain E
117chain H and resid 4:354
217chain C and resid 4:354

NCS ensembles :
ID
1
2
3
4
5
6
7

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Components

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NADH-quinone oxidoreductase subunit ... , 7 types, 14 molecules ABJDKELFMGNIHC

#1: Protein NADH-quinone oxidoreductase subunit 7 / NADH dehydrogenase I chain 7 / NDH-1 subunit 7


Mass: 13154.656 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q56217, NADH:ubiquinone reductase (H+-translocating)
#2: Protein NADH-quinone oxidoreductase subunit 10 / NADH dehydrogenase I chain 10 / NDH-1 subunit 10


Mass: 18563.330 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q56225, NADH:ubiquinone reductase (H+-translocating)
#3: Protein NADH-quinone oxidoreductase subunit 11 / NADH dehydrogenase I chain 11 / NDH-1 subunit 11


Mass: 10002.788 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q56226, NADH:ubiquinone reductase (H+-translocating)
#4: Protein NADH-quinone oxidoreductase subunit 12 / NADH dehydrogenase I chain 12 / NDH-1 subunit 12


Mass: 65189.930 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q56227, NADH:ubiquinone reductase (H+-translocating)
#5: Protein NADH-quinone oxidoreductase subunit 13 / NADH dehydrogenase I chain 13 / NDH-1 subunit 13


Mass: 49247.117 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q56228, NADH:ubiquinone reductase (H+-translocating)
#6: Protein NADH-quinone oxidoreductase subunit 14 / NADH dehydrogenase I chain 14 / NDH-1 subunit 14


Mass: 44463.895 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q56229, NADH:ubiquinone reductase (H+-translocating)
#7: Protein NADH-quinone oxidoreductase subunit 8 / NADH dehydrogenase I subunit 8 / NDH-1 subunit 8


Mass: 41034.523 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: cytoplasmic membrane / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
References: UniProt: Q60019, NADH:ubiquinone reductase (H+-translocating)

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Non-polymers , 1 types, 4 molecules

#8: Chemical
ChemComp-UMQ / UNDECYL-MALTOSIDE / UNDECYL-BETA-D-MALTOPYRANOSIDE


Mass: 496.589 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C23H44O11 / Comment: detergent*YM

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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: 3.66 Å3/Da / Density % sol: 66.38 %
Crystal growTemperature: 290 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 100 mM phosphate-citrate pH 4.5, 26% (v/v) PEG300, 5 mM CHAPS, VAPOR DIFFUSION, HANGING DROP, temperature 290K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.973 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Oct 24, 2009 / Details: mirrors
RadiationMonochromator: Si(311) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.973 Å / Relative weight: 1
ReflectionResolution: 3.3→40 Å / Num. all: 99359 / Num. obs: 99359 / % possible obs: 96.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2 % / Biso Wilson estimate: 97 Å2 / Rmerge(I) obs: 0.077 / Rsym value: 0.077 / Net I/σ(I): 5.9
Reflection shellResolution: 3.3→3.48 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.737 / Mean I/σ(I) obs: 0.9 / Num. unique all: 13892 / Rsym value: 0.737 / % possible all: 92.6

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Processing

Software
NameVersionClassification
MOSFLMdata reduction
PHASERphasing
PHENIX(phenix.refine: dev_1041)refinement
SCALAdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3RKO

3rko


Resolution: 3.3→25.725 Å / SU ML: 0.44 / Isotropic thermal model: TLS and isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 28.51 / Stereochemistry target values: ML
Details: The data set was anisotropically scaled and truncated to 3.6, 3.4 and 3.3 A resolution along the a*, b* and c* axes, respectively, using the Diffraction Anisotropy Server (http://services. ...Details: The data set was anisotropically scaled and truncated to 3.6, 3.4 and 3.3 A resolution along the a*, b* and c* axes, respectively, using the Diffraction Anisotropy Server (http://services.mbi.ucla.edu/anisoscale/)
RfactorNum. reflection% reflectionSelection details
Rfree0.2634 1816 2.04 %RANDOM
Rwork0.2088 ---
all0.2099 89170 --
obs0.2099 89170 86.73 %-
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 84.3 Å2
Refinement stepCycle: LAST / Resolution: 3.3→25.725 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms32514 0 136 0 32650
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00533576
X-RAY DIFFRACTIONf_angle_d1.0645830
X-RAY DIFFRACTIONf_dihedral_angle_d15.39211248
X-RAY DIFFRACTIONf_chiral_restr0.0715404
X-RAY DIFFRACTIONf_plane_restr0.0065562
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11L4638X-RAY DIFFRACTIONPOSITIONAL
12F4638X-RAY DIFFRACTIONPOSITIONAL0.012
21M3489X-RAY DIFFRACTIONPOSITIONAL
22G3489X-RAY DIFFRACTIONPOSITIONAL0.018
31N3154X-RAY DIFFRACTIONPOSITIONAL
32I3154X-RAY DIFFRACTIONPOSITIONAL0.015
41A724X-RAY DIFFRACTIONPOSITIONAL
42B724X-RAY DIFFRACTIONPOSITIONAL0.012
51J1217X-RAY DIFFRACTIONPOSITIONAL
52D1217X-RAY DIFFRACTIONPOSITIONAL0.014
61K703X-RAY DIFFRACTIONPOSITIONAL
62E703X-RAY DIFFRACTIONPOSITIONAL0.013
71H2379X-RAY DIFFRACTIONPOSITIONAL
72C2379X-RAY DIFFRACTIONPOSITIONAL0.013
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.3-3.3890.3704530.32332172X-RAY DIFFRACTION28
3.389-3.48850.3631940.30454503X-RAY DIFFRACTION58
3.4885-3.60080.34311440.28626480X-RAY DIFFRACTION84
3.6008-3.72920.31671490.26847378X-RAY DIFFRACTION95
3.7292-3.8780.30641640.24487401X-RAY DIFFRACTION96
3.878-4.05390.29341360.21757492X-RAY DIFFRACTION96
4.0539-4.26670.25961600.19817490X-RAY DIFFRACTION97
4.2667-4.53260.22231470.17967514X-RAY DIFFRACTION97
4.5326-4.88040.26091500.16987510X-RAY DIFFRACTION97
4.8804-5.36750.25861490.18327563X-RAY DIFFRACTION97
5.3675-6.1350.24451650.2077393X-RAY DIFFRACTION96
6.135-7.6950.23631530.21087394X-RAY DIFFRACTION95
7.695-25.7260.21921520.18767064X-RAY DIFFRACTION91
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.54090.51750.27910.86981.1271.78430.1205-0.7187-0.44940.31560.0818-0.27720.63450.2998-0.2640.8441-0.0107-0.2590.80030.07930.53132.02168.222356.9469
23.87591.6159-2.16419.84841.99652.0960.3494-0.57570.01720.7209-0.3998-0.39070.4175-0.3416-0.02930.3199-0.0449-0.07430.8521-0.06860.39989.84544.888952.6793
34.789-2.16740.48870.9809-0.16956.21890.00730.26260.96860.48860.3549-0.9710.16060.6974-0.2060.38260.1448-0.07860.848-0.10430.801247.4553.218842.8594
41.71410.3255-0.21540.64280.27731.31060.05880.04910.46120.08560.3782-0.58980.39041.04280.16250.2361-0.0907-0.56770.72490.00771.171137.07137.76547.497
52.5556-0.1765-3.34040.25441.0146.7864-0.5093-0.4013-0.5210.62410.3439-0.55381.08810.7610.17140.61490.1604-0.2550.78410.07410.888338.9566-10.456342.1877
62.7656-0.5061-0.53553.73571.86242.19670.23040.20880.35120.2278-0.1832-0.2732-0.54810.2138-0.0120.3540.025-0.14940.54290.0580.287322.64949.407339.9601
72.48030.64170.30721.20680.29053.38490.32860.0805-0.5666-0.03050.4245-0.6983-0.29921.24931.11490.20930.1991-0.5530.98660.01630.389941.1718-2.290335.5316
80.70380.1818-0.27681.86060.04590.13680.19560.07650.01560.68670.19590.52280.21140.3414-0.17740.72390.0934-0.28620.64280.03910.50333.63374.057837.4487
91.91040.06810.317.1152-2.56833.01580.2861-0.0326-0.4784-0.3067-0.2606-0.08010.2526-0.0071-0.06050.31860.0244-0.19070.61430.0730.58324.7751-0.651443.2144
106.37694.365-2.73943.2671-3.21327.57230.0429-0.5249-0.39770.3197-0.088-0.386-0.14910.42380.05791.5889-0.1314-0.04331.0444-0.08781.272228.8791-22.290450.1792
115.66153.05295.76476.35086.13639.02121.7151-0.1445-1.18170.69780.9708-0.75831.15760.3322-1.66810.79680.0446-0.34270.91160.05170.877929.168-25.76936.8967
121.64760.2310.06262.46970.8222.7446-0.05790.2544-0.1607-0.0375-0.05870.82970.3733-0.48320.10461.0082-0.5144-0.2041.2598-0.12090.8794-5.7476-54.0006-39.422
132.5571-0.0592-0.18170.94921.18631.42570.03180.0095-0.4471-0.38440.13930.41381.4191-0.3121-0.19311.1218-0.3341-0.23980.59690.11210.81649.4479-51.3446-31.2462
141.5110.3031-0.31622.03961.02332.8575-0.130.4072-0.6391-0.15360.25640.00241.0992-0.1835-0.0911.2499-0.1653-0.12960.7209-0.13890.677115.301-60.4994-46.6675
150.62310.32830.25071.48231.85412.62580.06910.2051-0.3735-0.01080.2167-0.2181.32360.0038-0.15581.3167-0.049-0.26130.7284-0.0510.939420.0982-55.8129-29.7698
163.0989-0.25890.87721.15951.15952.49690.0186-0.118-0.3196-0.1296-0.23610.39170.1328-1.07910.08840.2094-0.0676-0.15340.90180.06920.6464-1.1819-26.9072-3.5379
171.62250.5751.00593.41860.62692.2187-0.24910.19070.17590.37060.34550.2069-0.0501-0.0535-0.03110.28250.0961-0.04440.49760.08710.420112.3919-24.9226-8.127
182.19360.0069-0.32942.22280.96122.9186-0.0894-0.0174-0.39730.2024-0.02880.31360.6527-0.50540.09990.4819-0.1797-0.13790.57650.08060.56497.7552-41.0792-17.8853
192.43110.44990.31771.06811.35371.96280.05260.13310.07950.05460.13060.3568-0.1454-0.6486-0.13020.2590.0918-0.03690.63270.01110.48320.4515-1.139736.381
202.6442-0.42830.23691.3731.03651.39790.1779-0.1390.01090.12840.00790.12890.2867-0.0291-0.21050.37290.0363-0.19710.58620.09020.41517.5622-5.166232.1317
211.9702-0.0868-0.51772.0868-1.03041.839-0.032-0.2348-0.107-0.05860.162-0.05490.4310.3699-0.13890.3310.005-0.08010.33040.04190.369517.7591-12.63526.525
222.06870.007-0.42040.90180.19071.49110.07130.2055-0.0914-0.26940.1385-0.34420.357-0.0771-0.14480.28590.0426-0.17270.50420.08810.512320.3163-15.963516.9139
232.236-1.65650.86873.19770.30831.3671-0.2344-0.03950.04410.6472-0.5284-0.18920.3544-1.06380.25960.5237-0.0721-0.05250.5645-0.09170.2576.5137-17.649721.9561
243.809-1.14871.63453.0238-1.69478.3657-0.0198-0.6789-0.43850.20770.31170.30150.4833-0.5874-0.3520.5461-0.09840.02140.42430.0880.44525.0489-29.590821.0183
253.5850.6855-0.33563.62760.93152.1750.199-0.0766-0.11280.50490.04630.22010.5109-0.196-0.24080.41330.0596-0.08370.4514-0.04870.38711.7541-22.651813.5738
266.24721.67440.58026.9978-1.75415.34830.82210.35960.42130.74690.0450.1957-0.0811-0.8566-0.10880.07540.2255-0.20160.47910.15280.7632-2.9159-13.773617.2135
270.30630.0962-0.95462.1710.11214.03550.8711-0.83710.19211.2429-0.1051-0.5062-0.63940.46010.41410.9903-0.2219-0.94261.1697-0.09050.772542.676314.277768.6726
282.7606-0.7691-0.24711.21081.1282.8437-0.0333-0.6833-0.29341.01430.2879-0.392-0.07450.3089-0.21541.0858-0.0006-0.34010.80020.02760.634229.494314.27368.7927
294.3545-5.57590.50597.785-1.44276.6005-0.8482-0.3421-0.39350.58990.11710.09570.7744-0.54280.55960.5898-0.1086-0.08990.64510.18650.793912.365211.190962.1326
302.4494-0.65932.34442.3522-1.44257.9530.6821-0.0921-0.55870.36450.1980.4795-0.7943-0.6237-0.40371.22710.30290.18020.8081-0.13560.6566.239122.572868.8042
312.2346-0.2897-0.61170.60270.46641.33590.22460.65930.611-0.2934-0.2262-0.0391-0.6111-0.39040.00530.76720.19040.08890.61360.15450.494837.5807-75.395715.0988
324.0697-1.23790.91659.25580.71461.7276-0.15820.45250.0468-0.8657-0.0026-0.3428-0.0593-0.55920.16090.39650.1597-0.03150.835-0.10180.402715.3613-75.497120.3295
335.58272.5012-0.57021.19310.45737.3028-0.1368-0.1103-1.0301-1.14710.3508-0.51-0.42781.015-0.22680.554-0.22740.08880.663-0.0040.766552.6371-67.94928.5507
343.9388-0.61130.47941.11031.18752.43560.0566-0.2955-0.1332-0.75390.1993-0.1657-0.22660.2277-0.27340.5040.02590.11160.44040.09090.585242.9036-74.074324.339
352.46620.14383.25991.49111.89596.6175-0.00620.17110.7219-1.04140.4878-1.0375-1.50210.7327-0.03860.7865-0.12630.17710.6466-0.04790.857942.1567-55.754929.5961
362.52710.3599-0.52142.10391.22742.4141-0.1521-0.0556-0.09350.4703-0.1032-0.1340.0161-0.09680.31390.3997-0.1054-0.09770.38110.04750.243429.2328-77.898732.4651
376.0151-0.74620.7910.51350.98794.53740.6477-0.11660.4799-0.55710.0478-0.074-0.26520.1619-0.39480.78390.03590.07180.34720.08210.507345.8555-63.43136.148
380.9484-0.4880.01232.10560.11220.69480.05670.07160.0115-0.4788-0.1169-0.2660.33640.3288-0.10130.7776-0.12750.00410.41230.10470.441439.3197-70.8834.5398
392.6561-0.7965-0.33826.0669-1.89533.29340.35930.01860.3690.3094-0.18440.3216-0.0668-0.4059-0.07560.54930.0709-0.0120.56530.1440.473529.62-67.637129.1296
407.39-4.59543.70655.4361-1.70182.0095-0.08780.37110.2341-0.15210.1236-0.1868-0.42530.3523-0.01172.26480.1790.18630.9326-0.05430.976330.0555-45.666921.9994
416.588-1.5135-4.24483.69383.71674.96830.14820.6881.1285-1.14440.13880.1229-0.8840.1864-0.41021.54920.07170.06620.59980.30270.680830.3251-42.098135.2559
421.81230.2235-0.67412.60251.06842.91990.2660.18130.12380.0719-0.44770.6222-0.6403-1.0120.20310.92540.19750.12280.7957-0.14140.5963-5.32-18.8403112.787
433.45040.4581-0.82321.40050.65091.65480.33340.14020.79890.4251-0.28320.0103-1.71350.1545-0.02441.05980.0490.09240.4190.0160.61749.8035-19.3454104.0781
441.48130.3858-1.23472.39811.46793.52620.3702-0.27480.5198-0.16060.17380.0269-1.12660.4116-0.37881.4075-0.14040.1170.7121-0.24740.76513.6659-10.7759117.4968
450.3410.40570.13610.50650.28870.35610.6409-0.30150.85570.1263-0.30550.4638-1.16420.31490.12192.2512-0.6328-0.07550.8231-0.9540.938419.7113-3.4071126.7936
460.3452-0.3638-0.42151.21930.76482.5290.2638-0.35960.36930.03440.2543-0.1953-1.50320.2386-0.37341.2405-0.15560.2550.7586-0.20890.818219.6454-13.4066102.2209
472.8467-0.0257-1.75831.45471.33432.9849-0.10630.07230.0530.1053-0.11820.405-0.0113-0.78460.23190.22820.0138-0.09330.73880.05040.6181.8434-45.257576.8281
482.19640.2184-1.05562.88620.8012.2499-0.2005-0.3988-0.1019-0.3330.316-0.04970.2832-0.0899-0.06960.4474-0.1387-0.07370.41070.08460.375115.709-45.256580.9518
492.8935-0.7717-0.81052.66391.07344.04180.22840.0360.4581-0.0679-0.13340.146-0.772-0.1216-0.02590.5301-0.01980.00610.35930.04810.40819.1525-29.844690.8131
502.291-0.2202-0.28730.63710.94821.9419-0.18040.4449-0.2277-0.0755-0.34090.30590.1922-0.6857-0.08440.4272-0.118-0.24010.8206-0.06750.62155.8308-70.890736.9766
512.7905-0.0953-1.45411.41161.36242.35310.07910.27980.056-0.0779-0.06190.2814-0.2425-0.36230.00610.2856-0.063-0.02570.43350.06920.344722.2778-64.267140.5443
521.4828-0.28030.152.259-1.29812.21690.11290.4248-0.0027-0.53-0.08470.2775-0.08760.2014-0.00180.37930.0277-0.11970.316-0.01040.424221.5473-56.822846.1361
532.9814-0.26370.36911.2541.38652.6014-0.0531-0.1812-0.1838-0.18790.33070.0576-0.5047-0.1128-0.18380.3392-0.0537-0.00890.37220.07450.412623.9395-53.080955.6382
541.63961.5566-0.82133.9332-0.27040.577-0.2184-0.13150.1261-0.2775-0.1212-0.2797-0.3568-0.90610.18590.47670.0295-0.06150.6148-0.07680.3239.8537-53.55551.1455
553.89840.116-1.40313.4168-2.74617.04710.08030.6040.9068-0.97480.42060.66990.1638-0.875-0.43970.53330.1342-0.08610.51280.06020.61966.6199-41.970252.1371
564.2638-0.53490.14542.64391.84972.90070.18380.45090.26-0.0437-0.20050.1065-0.9052-0.203-0.04970.4851-0.0655-0.01150.3622-0.03210.343314.592-47.758759.3128
575.9704-1.771.25156.6615-2.61925.29110.6776-0.2003-0.2866-0.8213-0.5678-0.02390.4614-0.41070.1730.2527-0.01480.00590.7964-0.08420.76951.3232-58.794556.2573
581.5863-0.78460.89393.19950.19931.80510.41430.80660.1731-0.7407-0.3668-0.0775-0.45010.4280.06351.26750.1350.40180.73190.08710.717448.5731-79.79842.8798
592.96550.5365-0.17540.79080.59452.31410.12140.70290.2594-1.2888-0.10810.1216-0.1786-0.064-0.03611.16250.10190.01230.64860.06040.429135.4999-81.7553.3341
603.39423.2959-2.92485.3054-1.29893.9969-0.62430.69351.2096-0.3117-0.3135-0.4876-0.4263-0.54190.10230.37350.0756-0.27310.73030.13580.705918.4025-81.295610.7292
612.30560.8757-0.25571.9975-0.24648.07350.30510.425-0.4384-0.83330.4210.33040.5335-0.565-0.74061.0452-0.0809-0.24030.9216-0.21190.755613.7944-93.494.2758
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resseq 1:88)
2X-RAY DIFFRACTION2chain 'A' and (resseq 89:116)
3X-RAY DIFFRACTION3chain 'J' and (resseq 1:24)
4X-RAY DIFFRACTION4chain 'J' and (resseq 25:57)
5X-RAY DIFFRACTION5chain 'J' and (resseq 58:107)
6X-RAY DIFFRACTION6chain 'J' and (resseq 108:160)
7X-RAY DIFFRACTION7chain 'K' and (resseq 1:23)
8X-RAY DIFFRACTION8chain 'K' and (resseq 24:51)
9X-RAY DIFFRACTION9chain 'K' and (resseq 52:78)
10X-RAY DIFFRACTION10chain 'K' and (resseq 79:86)
11X-RAY DIFFRACTION11chain 'K' and (resseq 87:95)
12X-RAY DIFFRACTION12chain 'L' and (resseq 1:119)
13X-RAY DIFFRACTION13chain 'L' and (resseq 120:178)
14X-RAY DIFFRACTION14chain 'L' and (resseq 179:425)
15X-RAY DIFFRACTION15chain 'L' and (resseq 426:605)
16X-RAY DIFFRACTION16chain 'M' and (resseq 1:170)
17X-RAY DIFFRACTION17chain 'M' and (resseq 171:244)
18X-RAY DIFFRACTION18chain 'M' and (resseq 245:467)
19X-RAY DIFFRACTION19chain 'N' and (resseq 1:56)
20X-RAY DIFFRACTION20chain 'N' and (resseq 57:187)
21X-RAY DIFFRACTION21chain 'N' and (resseq 188:229)
22X-RAY DIFFRACTION22chain 'N' and (resseq 230:279)
23X-RAY DIFFRACTION23chain 'N' and (resseq 280:302)
24X-RAY DIFFRACTION24chain 'N' and (resseq 303:339)
25X-RAY DIFFRACTION25chain 'N' and (resseq 340:395)
26X-RAY DIFFRACTION26chain 'N' and (resseq 396:427)
27X-RAY DIFFRACTION27chain 'H' and (resseq 2:96)
28X-RAY DIFFRACTION28chain 'H' and (resseq 97:304)
29X-RAY DIFFRACTION29chain 'H' and (resseq 305:329)
30X-RAY DIFFRACTION30chain 'H' and (resseq 330:354)
31X-RAY DIFFRACTION31chain 'B' and (resseq 1:88)
32X-RAY DIFFRACTION32chain 'B' and (resseq 89:116)
33X-RAY DIFFRACTION33chain 'D' and (resseq 1:24)
34X-RAY DIFFRACTION34chain 'D' and (resseq 25:57)
35X-RAY DIFFRACTION35chain 'D' and (resseq 58:107)
36X-RAY DIFFRACTION36chain 'D' and (resseq 108:160)
37X-RAY DIFFRACTION37chain 'E' and (resseq 1:23)
38X-RAY DIFFRACTION38chain 'E' and (resseq 24:51)
39X-RAY DIFFRACTION39chain 'E' and (resseq 52:78)
40X-RAY DIFFRACTION40chain 'E' and (resseq 79:86)
41X-RAY DIFFRACTION41chain 'E' and (resseq 87:95)
42X-RAY DIFFRACTION42chain 'F' and (resseq 1:119)
43X-RAY DIFFRACTION43chain 'F' and (resseq 120:178)
44X-RAY DIFFRACTION44chain 'F' and (resseq 179:379)
45X-RAY DIFFRACTION45chain 'F' and (resseq 380:425)
46X-RAY DIFFRACTION46chain 'F' and (resseq 426:605)
47X-RAY DIFFRACTION47chain 'G' and (resseq 1:170)
48X-RAY DIFFRACTION48chain 'G' and (resseq 171:244)
49X-RAY DIFFRACTION49chain 'G' and (resseq 245:467)
50X-RAY DIFFRACTION50chain 'I' and (resseq 1:56)
51X-RAY DIFFRACTION51chain 'I' and (resseq 57:187)
52X-RAY DIFFRACTION52chain 'I' and (resseq 188:229)
53X-RAY DIFFRACTION53chain 'I' and (resseq 230:279)
54X-RAY DIFFRACTION54chain 'I' and (resseq 280:302)
55X-RAY DIFFRACTION55chain 'I' and (resseq 303:339)
56X-RAY DIFFRACTION56chain 'I' and (resseq 340:395)
57X-RAY DIFFRACTION57chain 'I' and (resseq 396:427)
58X-RAY DIFFRACTION58chain 'C' and (resseq 2:96)
59X-RAY DIFFRACTION59chain 'C' and (resseq 97:304)
60X-RAY DIFFRACTION60chain 'C' and (resseq 305:329)
61X-RAY DIFFRACTION61chain 'C' and (resseq 330:354)

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