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- PDB-7dqd: Crystal structure of the AMP-PNP-bound mutant A(S23C)3B(N64C)3 co... -

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Basic information

Entry
Database: PDB / ID: 7dqd
TitleCrystal structure of the AMP-PNP-bound mutant A(S23C)3B(N64C)3 complex from enterococcus hirae V-ATPase
Components(V-type sodium ATPase ...) x 2
KeywordsHYDROLASE / V-ATPase / A3B3 / asymmetric structure
Function / homology
Function and homology information


Na+-transporting two-sector ATPase / sodium-transporting ATPase activity, rotational mechanism / proton motive force-driven plasma membrane ATP synthesis / sodium ion transport / proton-transporting ATPase activity, rotational mechanism / proton-transporting ATP synthase complex / proton-transporting ATP synthase activity, rotational mechanism / ATP binding
Similarity search - Function
Elongation Factor Tu (Ef-tu); domain 3 - #20 / Bovine Mitochondrial F1-ATPase, ATP Synthase Beta Chain; Chain D, domain3 / Bovine Mitochondrial F1-atpase; Atp Synthase Beta Chain; Chain D, domain 3 / V-type ATP synthase regulatory subunit B/beta / V-type ATP synthase catalytic alpha chain / ATPsynthase alpha/beta subunit, N-terminal extension / ATPsynthase alpha/beta subunit barrel-sandwich domain / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / : / ATPase, F1/V1 complex, beta/alpha subunit, C-terminal ...Elongation Factor Tu (Ef-tu); domain 3 - #20 / Bovine Mitochondrial F1-ATPase, ATP Synthase Beta Chain; Chain D, domain3 / Bovine Mitochondrial F1-atpase; Atp Synthase Beta Chain; Chain D, domain 3 / V-type ATP synthase regulatory subunit B/beta / V-type ATP synthase catalytic alpha chain / ATPsynthase alpha/beta subunit, N-terminal extension / ATPsynthase alpha/beta subunit barrel-sandwich domain / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / : / ATPase, F1/V1 complex, beta/alpha subunit, C-terminal / C-terminal domain of V and A type ATP synthase / ATP synthase subunit alpha, N-terminal domain-like superfamily / ATPase, F1/V1/A1 complex, alpha/beta subunit, N-terminal domain superfamily / ATPase, F1/V1/A1 complex, alpha/beta subunit, N-terminal domain / ATP synthase alpha/beta family, beta-barrel domain / ATPase, alpha/beta subunit, nucleotide-binding domain, active site / ATP synthase alpha and beta subunits signature. / Elongation Factor Tu (Ef-tu); domain 3 / ATPase, F1/V1/A1 complex, alpha/beta subunit, nucleotide-binding domain / ATP synthase alpha/beta family, nucleotide-binding domain / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Beta Barrel / P-loop containing nucleoside triphosphate hydrolase / Orthogonal Bundle / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / V-type sodium ATPase catalytic subunit A / V-type sodium ATPase subunit B
Similarity search - Component
Biological speciesEnterococcus hirae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.383 Å
AuthorsMaruyama, S. / Suzuki, K. / Mizutani, K. / Imai, F.L. / Ishizuka-Katsura, Y. / Shirouzu, M. / Murata, T.
CitationJournal: To Be Published
Title: The combination of high-speed AFM and X-ray crystallography reveals rotary catalysis
Authors: Imamura, M. / Maruyama, S. / Nakamoto, K. / Kawai, F. / Akiyama, T. / Mizutani, K. / Suzuki, K. / Shirouzu, M. / Iino, R. / Uchihashi, T. / Ando, T. / Murata, T.
History
DepositionDec 23, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 29, 2021Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Nov 13, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: V-type sodium ATPase catalytic subunit A
B: V-type sodium ATPase catalytic subunit A
C: V-type sodium ATPase catalytic subunit A
D: V-type sodium ATPase subunit B
E: V-type sodium ATPase subunit B
F: V-type sodium ATPase subunit B
I: V-type sodium ATPase catalytic subunit A
J: V-type sodium ATPase catalytic subunit A
K: V-type sodium ATPase catalytic subunit A
L: V-type sodium ATPase subunit B
M: V-type sodium ATPase subunit B
N: V-type sodium ATPase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)710,65721
Polymers708,44312
Non-polymers2,2149
Water21612
1
A: V-type sodium ATPase catalytic subunit A
B: V-type sodium ATPase catalytic subunit A
C: V-type sodium ATPase catalytic subunit A
D: V-type sodium ATPase subunit B
E: V-type sodium ATPase subunit B
F: V-type sodium ATPase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)355,37511
Polymers354,2216
Non-polymers1,1535
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27260 Å2
ΔGint-103 kcal/mol
Surface area110520 Å2
MethodPISA
2
I: V-type sodium ATPase catalytic subunit A
J: V-type sodium ATPase catalytic subunit A
K: V-type sodium ATPase catalytic subunit A
L: V-type sodium ATPase subunit B
M: V-type sodium ATPase subunit B
N: V-type sodium ATPase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)355,28210
Polymers354,2216
Non-polymers1,0614
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27280 Å2
ΔGint-106 kcal/mol
Surface area110220 Å2
MethodPISA
Unit cell
Length a, b, c (Å)117.570, 123.380, 230.280
Angle α, β, γ (deg.)90.000, 90.070, 90.000
Int Tables number4
Space group name H-MP1211

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Components

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V-type sodium ATPase ... , 2 types, 12 molecules ABCIJKDEFLMN

#1: Protein
V-type sodium ATPase catalytic subunit A / Na(+)-translocating ATPase subunit A / V-type sodium pump catalytic subunit A


Mass: 66363.867 Da / Num. of mol.: 6 / Mutation: S23C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258) (bacteria)
Gene: ntpA, EHR_08260 / Production host: Escherichia coli (E. coli)
References: UniProt: Q08636, Na+-transporting two-sector ATPase
#2: Protein
V-type sodium ATPase subunit B / Na(+)-translocating ATPase subunit B / V-type sodium pump subunit B


Mass: 51709.938 Da / Num. of mol.: 6 / Mutation: N64C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258) (bacteria)
Gene: ntpB, EHR_08265 / Production host: Escherichia coli (E. coli) / References: UniProt: Q08637

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Non-polymers , 4 types, 21 molecules

#3: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#4: Chemical
ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#5: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
Has protein modificationY

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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: 2.36 Å3/Da / Density % sol: 47.83 %
Crystal growTemperature: 296 K / Method: vapor diffusion / pH: 7.5
Details: 27% PEG 3350, 100mM Tris pH 7.5, 100mM NaCl, 100mM NH4OAc

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-1A / Wavelength: 1.1 Å
DetectorType: DECTRIS EIGER X 4M / Detector: PIXEL / Date: Dec 5, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
Reflection twinOperator: -h,-k,l / Fraction: 0.35
ReflectionResolution: 3.38→49.365 Å / Num. obs: 91942 / % possible obs: 99.7 % / Redundancy: 4.152 % / CC1/2: 0.982 / Rmerge(I) obs: 0.185 / Rrim(I) all: 0.213 / Χ2: 1.017 / Net I/σ(I): 7.84 / Num. measured all: 381727
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
3.38-3.594.280.6792.046264614819146380.6230.77698.8
3.59-3.834.2520.4733.175882413843138340.7580.54199.9
3.83-4.144.2130.3314.785458212966129550.9810.3899.9
4.14-4.534.1410.1877.654955411968119670.9520.215100
4.53-5.063.8590.1419.464160510793107820.9640.16399.9
5.06-5.833.8420.1438.8436780959395740.9590.16699.8
5.83-7.124.330.11811.1935113811781090.9810.13599.9
7.12-9.964.3280.06619.4927654639163900.9960.075100
9.96-49.3654.0530.04924.8114969374736930.9970.05698.6

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Phasing

PhasingMethod: molecular replacement
Phasing MRR rigid body: 0.516
Highest resolutionLowest resolution
Rotation49.37 Å3.63 Å

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Processing

Software
NameVersionClassification
XSCALEdata scaling
MOLREPphasing
PHENIX1.9_1692refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3VR3

3vr3


Resolution: 3.383→49.365 Å / Cross valid method: THROUGHOUT / σ(F): 1.37 / Phase error: 41.39 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.2856 4731 5.15 %
Rwork0.2609 87158 -
obs0.2622 91940 99.71 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 183.93 Å2 / Biso mean: 80.181 Å2 / Biso min: 0.37 Å2
Refinement stepCycle: final / Resolution: 3.383→49.365 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms46338 0 142 12 46492
Biso mean--39.42 19.86 -
Num. residues----6177
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00247275
X-RAY DIFFRACTIONf_angle_d0.55864124
X-RAY DIFFRACTIONf_chiral_restr0.0227282
X-RAY DIFFRACTIONf_plane_restr0.0038441
X-RAY DIFFRACTIONf_dihedral_angle_d16.84717269
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.3841-3.44250.34562000.31184306450693
3.4425-3.5050.31852250.30734331455695
3.505-3.57240.38062410.30064349459095
3.5724-3.64520.33442420.30694330457295
3.6452-3.72440.33142830.30224280456394
3.7244-3.8110.31522420.29624337457995
3.811-3.90620.30522520.28554328458094
3.9062-4.01160.31282460.28814303454995
4.0116-4.12950.32992220.27094382460495
4.1295-4.26260.26241790.26414434461396
4.2626-4.41470.28042370.24924325456295
4.4147-4.59120.27272400.25064345458595
4.5912-4.79970.24562270.24144343457095
4.7997-5.05210.28142500.24594350460094
5.0521-5.36780.28122490.26694372462194
5.3678-5.78070.31772280.27274363459195
5.7807-6.35980.33391800.28264441462196
6.3598-7.27380.28872650.25924361462694
7.2738-9.14060.22812420.21134425466795
9.1406-36.64990.22292750.20984453472894
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)
16.29770.0014-2.02247.87461.98372.9790.98610.61991.0246-0.9795-0.3679-1.4987-0.54290.4247-0.36650.6481-0.04260.24540.65960.12630.812318.775920.5561.6897
24.99530.8351-1.16984.7982-2.69036.24080.1136-0.67290.12130.21270.04730.1443-1.0510.1642-0.11620.6427-0.0859-0.05030.5011-0.0250.472635.117543.135958.5239
37.1017-2.5052-3.72940.75081.31374.08760.03320.9495-0.47370.0343-0.07130.1166-0.0422-0.1720.04530.4807-0.1608-0.10310.55080.07310.574143.302934.113339.9339
44.64070.86471.93373.9780.26771.8867-0.569-0.13750.02850.07930.57470.1714-0.3719-0.02430.04750.4282-0.01090.13160.4692-0.08070.589538.447927.924445.2842
58.34851.592-2.64432.19222.11054.9557-0.21010.2151-0.1358-0.88270.35280.1589-0.0933-0.0641-0.11540.62550.0105-0.02120.50040.08190.396248.309526.468527.154
65.93431.2932-0.48476.89311.3890.3201-0.09310.24880.0224-0.2063-0.0768-0.6821-0.13960.55060.19090.6212-0.1362-0.06080.8510.19230.475968.48527.458117.8421
70.3521-0.84740.96731.48830.7061.53490.05570.29110.22270.0687-0.2055-0.22220.11840.07530.11250.4613-0.09970.03080.71670.10470.5466-14.391712.012719.4718
84.2198-0.0306-0.38432.0555-0.12212.08520.1790.85770.4062-0.8495-0.23820.39960.0612-0.38010.02640.68820.0886-0.00840.61110.0190.4497-7.94552.11223.886
94.8382-0.7221-0.15971.5288-0.88210.9199-0.1646-0.7894-0.09540.02860.03-0.0542-0.32190.01390.09650.6724-0.0047-0.03620.52370.05340.21631.6957-1.623614.8298
104.90471.37120.35141.00930.94443.34210.12020.7262-0.0434-0.39850.187-0.1548-0.22050.0875-0.20950.77830.08330.09960.4619-0.04680.452121.6628-9.066-12.0382
111.5017-0.5102-0.84310.29631.24561.17370.3983-0.13110.1416-0.2447-0.4281-0.27550.27370.00030.02061.1154-0.1834-0.00420.69570.11480.51949.2385-29.348161.5942
123.04740.9989-0.73942.7264-0.99325.7312-0.1694-0.5199-1.11340.3314-0.1605-0.52731.1173-0.02010.34460.6547-0.0094-0.09520.49110.10990.787725.9034-34.069355.6446
132.6142-0.0004-0.59962.85580.30013.30660.07850.4553-0.59720.3061-0.3416-0.67470.44890.92160.21030.62740.1289-0.13950.65940.04550.839443.1752-28.607836.5576
14-0.02330.45910.26284.6506-0.86881.52050.1327-0.50820.34580.04530.06820.40040.14320.667-0.12960.6318-0.2265-0.27510.78520.15111.505216.0164-2.74770.6643
153.5916-1.5551-0.28524.08311.40033.1572-0.5984-0.2806-0.02060.70520.2903-0.37720.11220.56790.38490.6242-0.0126-0.09390.52930.09920.476445.6821-2.998863.5689
162.70560.3135-0.17751.342-0.80311.64530.0207-0.15620.1748-0.5585-0.07090.32270.0718-0.09350.02060.58150.0315-0.07970.47360.12630.512339.06823.819758.1965
173.73330.5158-1.51522.00960.75851.16910.42870.4389-0.3967-0.7444-0.5585-0.1634-0.1215-0.0447-0.13971.02070.1246-0.13110.80030.01310.526355.6077-1.303638.0143
184.6177-1.25180.09422.80740.97587.2483-0.13650.6259-1.1835-0.91060.2616-1.37550.16650.1396-0.2680.67560.04860.27160.7563-0.28691.017968.3509-4.049141.6128
194.6693-0.13754.11277.25913.92415.9684-1.0291-0.0178-0.08490.15430.96830.394-0.39470.48790.04780.5782-0.00720.20580.4949-0.03740.71016.17329.903744.1858
201.56760.3837-0.1490.0507-0.80572.62-0.7117-0.31261.3066-0.4712-0.11181.2949-0.0871-0.50350.94151.5851-0.40370.08760.5267-0.19491.071110.652841.182426.3279
214.4349-0.54030.52341.8748-2.33552.37680.63830.457-0.72230.01450.0743-1.1856-0.49811.1962-0.60030.5518-0.31560.03380.8286-0.2670.93412.285225.99536.4365
222.14010.4272-0.03590.13330.35622.4277-0.06550.38550.29620.027-0.04010.003-0.44510.14280.05060.73040.0102-0.0130.38940.07030.660221.079431.228918.1835
232.24680.3764-0.27550.42791.0212.4840.1311-0.1832-0.47830.02060.0599-0.07350.2702-0.12490.10940.59830.05040.02950.32280.14260.554713.931720.253516.2631
242.85950.1359-2.5270.3239-0.09492.35070.17380.94180.12960.533-0.2909-0.1996-0.0707-0.17430.21151.09710.29290.20710.6261-0.05380.691328.699115.04424.6494
253.7461-0.8540.14832.2135-0.0183.057-0.60870.2093-0.522-0.1250.2044-0.3378-0.28240.34380.2730.9976-0.20590.2480.92340.26380.734835.930118.4076-9.8323
264.9619-2.76160.47025.9445-0.67441.017-0.5389-0.02530.71791.26120.61470.8208-0.54150.5007-0.15811.0854-0.10270.20240.57610.10360.6361-12.6282-9.058640.8134
273.6582-2.78850.11795.9115-1.60652.29270.70391.8103-1.32990.7687-0.00042.37150.66980.0138-0.37670.4781-0.1684-0.13120.7491-0.26660.9495-10.2861-29.217630.4378
283.06290.4549-1.22183.5367-2.48653.11420.74620.7873-1.212-0.9272-0.05110.38890.24621.1979-0.01410.7417-0.07490.080.5972-0.16270.37098.9506-31.988820.273
293.38381.391-1.13473.9122-2.71872.9018-0.03371.9351.405-0.58130.2953-0.7562-0.28070.0881-0.52131.1966-0.21470.3292-0.1691-0.34130.2153-3.2634-26.238123.5542
301.3024-1.61660.87550.8779-0.11592.06520.1940.07790.13440.5088-0.35850.409-0.37870.5520.11140.5906-0.09130.02320.4072-0.01680.54978.5984-21.899631.3066
311.0885-0.41360.93550.5361-0.83182.1128-0.09460.7220.17170.0621-0.3428-0.23750.06450.8390.17440.4959-0.03330.03540.86990.05380.549220.5762-26.948220.4295
323.83131.0743-0.05865.4786-2.84535.4034-0.24910.28620.0684-0.9235-1.8803-2.49760.2090.59341.61520.76990.17940.07450.78920.48831.15732.2724-32.622111.6002
332.6932-1.6053-0.69833.0779-0.25250.4238-0.5059-0.5788-0.55670.6791-0.2859-0.16621.17260.47630.74541.34510.55990.77281.0495-0.07071.81729.0595-43.346210.7861
345.5209-0.1746-0.87856.5683-4.30447.84620.5758-0.61650.35850.21920.06950.77860.19360.2949-0.56850.53190.03540.02170.5258-0.03810.606-40.591836.714452.9328
350.65640.0664-0.42036.016-1.26322.6362-0.05660.1183-0.4224-1.4414-0.0010.1780.63310.04110.01650.50770.0199-0.0480.4577-0.20380.8158-23.759216.754655.9291
361.71430.35660.54132.1433-0.62272.52980.37930.1227-0.84110.4086-0.09790.0370.5959-0.3008-0.31240.52410.0002-0.02340.3804-0.07840.8588-25.94110.491568.4901
374.6938-2.97051.13765.6446-3.51265.10230.64311.04940.0762-0.9454-0.8748-0.75710.42390.20140.24210.67610.12130.16610.5103-0.03230.4956-11.358827.60274.8462
383.3851-0.8846-0.71612.6158-2.57171.8738-0.4005-0.3543-0.7699-0.00560.41640.22890.14270.24860.00610.61330.05440.09950.4204-0.10890.4588-21.98327.52770.2228
392.4671-1.75431.58944.23780.62685.1242-0.82550.33780.164-0.01920.873-0.868-0.1072-0.85270.22860.6236-0.0580.0290.72180.06290.6618-16.192635.314682.8503
405.11971.33270.11194.86293.32142.62690.6059-1.03310.16740.8446-1.1566-0.26081.78810.4110.62821.0045-0.0019-0.09940.65410.1360.9071-8.301523.449693.8756
419.2275-3.4943-1.81284.4357-2.62113.87840.6629-0.4929-0.96731.15020.145-0.4855-0.20590.457-0.53461.0591-0.0951-0.41410.72050.00960.71552.893937.2509101.0556
424.63061.66921.11041.53011.90743.6899-0.2973-0.1307-0.35640.6023-0.1192-1.18340.08770.57110.5230.85450.0911-0.21640.69290.34820.97489.894822.086395.5726
430.15330.5547-0.07658.2636-5.56066.82460.3606-0.63841.00740.52970.1694-0.3993-1.0694-0.6704-0.5370.7420.05610.09430.5933-0.1891.1587-69.613246.500180.8493
441.1256-1.9606-0.54193.99371.35212.5796-0.13760.09480.13090.63320.23440.34590.46750.40340.06520.610.11430.26321.18110.11490.9884-77.334649.5644105.3041
451.2037-0.26830.07390.74550.24133.38570.0229-0.9044-0.12730.2960.160.50120.248-1.42660.17211.1247-0.05750.23491.346-0.08180.8552-86.052759.8146109.5583
461.1106-0.39020.491-0.14990.5743.1248-0.9322-0.53060.9614-3.34590.41282.3608-0.75610.24670.0745-0.92860.48521.00030.9652-0.43950.2898-65.588265.0552108.3627
473.1069-0.71592.28373.2291-0.19773.0681-0.70420.70320.14170.95750.424-0.38940.4987-0.41960.30880.65380.1030.24121.06440.1990.5492-54.167256.7933112.0008
483.32950.61151.59362.8019-0.42443.7077-0.22-0.944-0.35060.0293-0.08110.13320.0157-0.63550.41190.68890.07820.28970.6640.08810.8663-60.885455.531103.14
492.091.35872.52332.81450.32163.635-0.41410.00470.57650.2972-0.07790.192-0.0191-0.32240.42870.5252-0.05750.07551.043-0.07380.7034-45.947165.6023111.3655
502.70750.37892.97496.879-0.21784.11741.2004-0.39681.08530.4761-1.36310.4440.0821.39190.12361.02620.06880.38081.2691-0.29770.6858-26.436966.8857121.1109
514.1212-2.12580.96922.4543-1.83621.507-1.28190.1375-0.1165-0.44811.0779-0.051-0.7932-0.64240.26780.7240.10860.21981.20110.050.4816-40.352264.5966129.9793
524.7367-2.04880.90782.7692-1.65681.4095-1.9646-0.4765-0.29170.40850.87970.3765-0.3116-1.34340.36090.91850.23120.20841.2057-0.10950.6205-35.782862.746138.0712
533.5349-0.1686-0.34232.5539-0.55810.3175-0.13020.7249-0.00980.25480.62471.5236-0.2980.0351-0.07840.91480.03950.0010.59940.1460.8791-54.809674.850953.9144
543.31540.232-0.91491.3113-1.22750.3288-0.36850.1771.1276-0.480.36470.5465-0.0349-0.2666-0.12861.18910.0347-0.07270.4375-0.06960.7049-39.859696.120751.6671
557.2922-1.441-3.05583.0976-1.72532.4348-0.23090.52590.9123-0.6716-0.49350.4985-0.14430.1890.68940.60960.0609-0.08770.60080.05580.4783-31.564698.322439.5871
560.94260.56440.2461.3681-1.95583.55710.2419-0.17160.1548-0.4141-0.21180.16811.01650.1876-0.06230.6503-0.0760.10590.4108-0.0420.4303-22.555686.659956.9018
574.35760.32683.72384.86280.67014.1909-0.2318-0.88761.17750.0031-1.1703-0.26220.0458-1.30020.58340.7272-0.17460.36540.16780.29850.1922-25.611988.172770.81
583.8118-1.31680.73051.75643.2549.09220.37920.25181.4154-1.0448-0.3847-0.2481-3.11321.6034-0.38920.79010.62550.57630.20210.0360.8736-33.66196.598268.944
595.51341.4735-0.15875.6092-0.33468.0069-0.7643-0.2095-0.78970.03730.5730.51740.42630.09540.21220.57390.23530.07210.24360.03340.559-32.837983.294861.2938
603.42970.6513-0.83120.33160.48471.56750.0563-0.8953-0.3192-0.3287-0.4825-0.3257-0.04690.24680.46250.7623-0.0405-0.02430.28460.10180.851-30.485274.644858.698
610.7823-0.8943-0.51882.02690.46394.6425-0.38160.3322-0.29981.767-1.66781.15773.232-0.0779-0.08230.1242-0.2851-0.45760.18120.12220.83-24.667376.220173.5986
621.1727-1.6174-0.71712.01961.02544.8731-0.2433-0.38120.12310.06650.5811-0.5117-0.52130.7187-0.4840.5207-0.3286-0.10950.8137-0.08590.603-8.27183.647974.8908
637.76870.8794-1.67525.61274.30557.00880.5996-0.8346-0.59441.2334-0.50990.1172-0.2773-0.83240.1120.8158-0.02910.02120.83020.10040.422-5.915978.590893.0952
640.4341.1978-0.32612.87140.06143.81130.7243-0.3418-0.7912-0.0407-0.46160.2119-0.0741.1149-0.29790.5482-0.1698-0.09050.6410.18840.5404-4.843592.071984.8913
659.1986-0.68856.21050.7874-0.39859.393-0.6030.6583-0.19120.2977-0.2050.3443-2.05110.93190.48460.8536-0.0411-0.0480.5383-0.17240.6533-1.759897.027891.1974
663.53873.6975-0.54825.25672.20344.3542-1.19650.42892.5464-1.0750.418-0.1335-0.4745-1.08810.64581.01010.3146-0.12570.55110.03351.1135-43.168856.184743.8249
671.38491.2373-0.65347.5237-3.4384.2965-0.65851.03920.8010.32881.21740.70690.202-0.131-0.5880.5023-0.0464-0.01340.62780.02230.7539-39.266559.953743.5289
686.99894.86450.06083.6085-1.91174.2745-0.5543-0.38040.0501-0.69490.44880.2623-0.031-0.63840.11480.69360.1030.1520.45610.160.6803-28.153360.864341.1957
690.4635-1.23370.11472.96422.01432.2123-0.18510.07730.26030.50050.2975-0.6404-0.7956-0.0803-0.08050.6073-0.06960.09730.60480.21630.7632-11.81150.306348.2179
702.57874.3891.59118.95610.80725.4628-0.57330.17180.7157-0.7860.809-0.44110.2170.5398-0.16830.51590.01130.140.4205-0.02520.6455-3.529357.152363.0814
713.6244-0.1283-1.92287.50042.03347.88090.21580.15860.2547-0.2083-0.5375-0.4555-0.07080.74170.22730.6893-0.05650.13150.71120.10160.2909-8.17964.642251.2538
722.5724-0.0483-0.51721.79720.76553.98290.10950.0697-0.6738-0.0557-0.3881-0.2146-0.9644-0.05460.00190.50710.05540.13370.35960.0040.4424-16.475655.717451.0106
732.0266-0.5715-0.9192.10660.98024.1194-0.1513-0.7625-0.32460.29340.05090.32560.3177-0.28470.27830.4693-0.06470.21590.53730.09540.7014-26.183250.912760.8473
741.09652.61350.78454.72412.91784.82530.2989-0.5819-0.41741.01160.081-0.60730.52410.6505-0.31520.55070.06720.00330.7240.12710.5714-6.824853.497869.4528
752.9907-0.0632-1.00983.34080.24893.4790.4076-0.80140.3331.4218-0.1272-0.8985-0.31820.4569-0.30981.2229-0.1493-0.39240.6588-0.19121.26657.394958.587481.163
763.78251.0237-0.02121.3773-0.64393.9142-1.23160.1275-1.6069-0.2234-0.102-0.5191.9649-0.17651.10781.4031-0.19180.36990.70880.18511.3828-53.790529.289970.7314
774.17770.5378-3.62734.6849-1.06327.59220.3736-0.01840.8378-0.05341.5508-0.7810.0688-0.6787-1.14671.22880.21980.6350.6839-0.23141.6124-51.149317.289888.3909
782.29550.6987-2.76972.46080.27242.6586-0.0401-0.5734-1.47580.9034-0.60230.48030.30340.22140.56030.8220.02360.20940.840.21550.8782-42.562528.9018106.7812
795.49-2.38950.06754.21980.39664.2168-0.93110.5088-0.65630.60990.59690.0296-0.50670.89730.23440.4806-0.0637-0.00690.84680.04630.7734-37.705121.424393.2639
802.60910.4017-0.93421.56120.81912.5503-0.2289-0.3906-0.38210.1330.28580.12720.0674-0.7865-0.22790.82740.01850.36430.8660.37150.8783-46.380634.457195.8702
818.1404-2.62685.86676.39-2.18794.4178-0.0581-0.75370.8840.9768-0.62550.41731.48240.83050.38980.82130.02720.24430.8843-0.04460.5356-30.355941.0698103.6975
824.6227-0.10552.13021.631.89043.0338-0.7714-0.84280.29530.80990.9045-0.4243-0.3044-0.65580.04960.98840.0470.17621.23260.00970.653-27.328439.9554124.1014
832.39952.57162.47839.74550.91332.9496-1.1383-0.925-0.7413-1.2887-1.52110.58581.9753-1.68692.12431.4217-0.12080.56071.1651-0.09250.9442-71.36168.668671.8364
841.9051-1.22481.024.48061.46951.8178-1.00020.11250.03720.3491.2252-1.8745-0.20450.9405-0.09721.7446-0.36960.92931.10520.29110.9324-67.331368.916374.4054
850.2771.0850.58713.06362.0390.3056-0.4563-0.05660.1273-0.93820.3313-0.1562-0.3802-0.0514-0.02690.46770.3891.02721.4546-0.03521.4935-70.580981.839882.9237
861.48530.34390.19782.28421.48425.08080.4806-1.13150.1738-0.1252-0.73550.3849-1.0983-1.57330.1070.6113-0.07940.13121.1693-0.07980.8375-47.733592.323189.306
872.5171-0.28650.33173.0516-0.6730.870.2925-0.10990.62380.8255-0.37571.06690.6449-0.01210.14750.8066-0.03590.26360.9534-0.2310.8463-59.360182.505296.8764
882.34160.04140.48542.0327-1.37160.38530.75560.4428-0.1612-0.6858-0.66990.54850.1175-0.0111-0.02110.8490.31720.15180.6021-0.17840.7982-51.318881.796781.8946
892.4617-0.90180.55621.3299-0.76664.3028-0.7908-1.1839-0.64550.3422-0.21210.1854-0.63920.36710.99480.71490.18170.07040.946-0.26030.7004-38.648877.891294.4675
906.9789-0.8462-0.36462.3575-1.33455.30180.21010.9355-0.3569-0.0209-0.3188-0.0539-0.48960.96140.22880.6727-0.17670.13220.8772-0.0270.7978-27.858392.15794.611
915.6433-1.9977-2.51053.40361.56395.9372-2.2542-0.6479-1.782-0.4566-0.4741.22280.08462.00880.82072.6477-0.69180.48650.4044-0.6986-1.1923-27.108588.5165107.2119
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 63 )A3 - 63
2X-RAY DIFFRACTION2chain 'A' and (resid 64 through 181 )A64 - 181
3X-RAY DIFFRACTION3chain 'A' and (resid 182 through 261 )A182 - 261
4X-RAY DIFFRACTION4chain 'A' and (resid 262 through 381 )A262 - 381
5X-RAY DIFFRACTION5chain 'A' and (resid 382 through 461 )A382 - 461
6X-RAY DIFFRACTION6chain 'A' and (resid 462 through 586 )A462 - 586
7X-RAY DIFFRACTION7chain 'B' and (resid 1 through 139 )B1 - 139
8X-RAY DIFFRACTION8chain 'B' and (resid 140 through 299 )B140 - 299
9X-RAY DIFFRACTION9chain 'B' and (resid 300 through 419 )B300 - 419
10X-RAY DIFFRACTION10chain 'B' and (resid 420 through 584 )B420 - 584
11X-RAY DIFFRACTION11chain 'C' and (resid 1 through 141 )C1 - 141
12X-RAY DIFFRACTION12chain 'C' and (resid 142 through 341 )C142 - 341
13X-RAY DIFFRACTION13chain 'C' and (resid 342 through 584 )C342 - 584
14X-RAY DIFFRACTION14chain 'D' and (resid 5 through 68 )D5 - 68
15X-RAY DIFFRACTION15chain 'D' and (resid 69 through 227 )D69 - 227
16X-RAY DIFFRACTION16chain 'D' and (resid 228 through 307 )D228 - 307
17X-RAY DIFFRACTION17chain 'D' and (resid 308 through 407 )D308 - 407
18X-RAY DIFFRACTION18chain 'D' and (resid 408 through 452 )D408 - 452
19X-RAY DIFFRACTION19chain 'E' and (resid 2 through 68 )E2 - 68
20X-RAY DIFFRACTION20chain 'E' and (resid 69 through 107 )E69 - 107
21X-RAY DIFFRACTION21chain 'E' and (resid 108 through 147 )E108 - 147
22X-RAY DIFFRACTION22chain 'E' and (resid 148 through 267 )E148 - 267
23X-RAY DIFFRACTION23chain 'E' and (resid 268 through 307 )E268 - 307
24X-RAY DIFFRACTION24chain 'E' and (resid 308 through 387 )E308 - 387
25X-RAY DIFFRACTION25chain 'E' and (resid 388 through 454 )E388 - 454
26X-RAY DIFFRACTION26chain 'F' and (resid 7 through 76 )F7 - 76
27X-RAY DIFFRACTION27chain 'F' and (resid 77 through 116 )F77 - 116
28X-RAY DIFFRACTION28chain 'F' and (resid 117 through 196 )F117 - 196
29X-RAY DIFFRACTION29chain 'F' and (resid 197 through 236 )F197 - 236
30X-RAY DIFFRACTION30chain 'F' and (resid 237 through 316 )F237 - 316
31X-RAY DIFFRACTION31chain 'F' and (resid 317 through 356 )F317 - 356
32X-RAY DIFFRACTION32chain 'F' and (resid 357 through 416 )F357 - 416
33X-RAY DIFFRACTION33chain 'F' and (resid 417 through 451 )F417 - 451
34X-RAY DIFFRACTION34chain 'I' and (resid 1 through 63 )I1 - 63
35X-RAY DIFFRACTION35chain 'I' and (resid 64 through 142 )I64 - 142
36X-RAY DIFFRACTION36chain 'I' and (resid 143 through 222 )I143 - 222
37X-RAY DIFFRACTION37chain 'I' and (resid 223 through 262 )I223 - 262
38X-RAY DIFFRACTION38chain 'I' and (resid 263 through 382 )I263 - 382
39X-RAY DIFFRACTION39chain 'I' and (resid 383 through 422 )I383 - 422
40X-RAY DIFFRACTION40chain 'I' and (resid 423 through 462 )I423 - 462
41X-RAY DIFFRACTION41chain 'I' and (resid 463 through 502 )I463 - 502
42X-RAY DIFFRACTION42chain 'I' and (resid 503 through 584 )I503 - 584
43X-RAY DIFFRACTION43chain 'J' and (resid 1 through 63 )J1 - 63
44X-RAY DIFFRACTION44chain 'J' and (resid 64 through 140 )J64 - 140
45X-RAY DIFFRACTION45chain 'J' and (resid 141 through 180 )J141 - 180
46X-RAY DIFFRACTION46chain 'J' and (resid 181 through 220 )J181 - 220
47X-RAY DIFFRACTION47chain 'J' and (resid 221 through 260 )J221 - 260
48X-RAY DIFFRACTION48chain 'J' and (resid 261 through 380 )J261 - 380
49X-RAY DIFFRACTION49chain 'J' and (resid 381 through 460 )J381 - 460
50X-RAY DIFFRACTION50chain 'J' and (resid 461 through 500 )J461 - 500
51X-RAY DIFFRACTION51chain 'J' and (resid 501 through 540 )J501 - 540
52X-RAY DIFFRACTION52chain 'J' and (resid 541 through 584 )J541 - 584
53X-RAY DIFFRACTION53chain 'K' and (resid 1 through 62 )K1 - 62
54X-RAY DIFFRACTION54chain 'K' and (resid 63 through 141 )K63 - 141
55X-RAY DIFFRACTION55chain 'K' and (resid 142 through 181 )K142 - 181
56X-RAY DIFFRACTION56chain 'K' and (resid 182 through 221 )K182 - 221
57X-RAY DIFFRACTION57chain 'K' and (resid 222 through 261 )K222 - 261
58X-RAY DIFFRACTION58chain 'K' and (resid 262 through 301 )K262 - 301
59X-RAY DIFFRACTION59chain 'K' and (resid 302 through 341 )K302 - 341
60X-RAY DIFFRACTION60chain 'K' and (resid 342 through 381 )K342 - 381
61X-RAY DIFFRACTION61chain 'K' and (resid 382 through 421 )K382 - 421
62X-RAY DIFFRACTION62chain 'K' and (resid 422 through 461 )K422 - 461
63X-RAY DIFFRACTION63chain 'K' and (resid 462 through 501 )K462 - 501
64X-RAY DIFFRACTION64chain 'K' and (resid 502 through 541 )K502 - 541
65X-RAY DIFFRACTION65chain 'K' and (resid 542 through 584 )K542 - 584
66X-RAY DIFFRACTION66chain 'L' and (resid 5 through 28 )L5 - 28
67X-RAY DIFFRACTION67chain 'L' and (resid 29 through 56 )L29 - 56
68X-RAY DIFFRACTION68chain 'L' and (resid 57 through 92 )L57 - 92
69X-RAY DIFFRACTION69chain 'L' and (resid 93 through 132 )L93 - 132
70X-RAY DIFFRACTION70chain 'L' and (resid 133 through 172 )L133 - 172
71X-RAY DIFFRACTION71chain 'L' and (resid 173 through 212 )L173 - 212
72X-RAY DIFFRACTION72chain 'L' and (resid 213 through 252 )L213 - 252
73X-RAY DIFFRACTION73chain 'L' and (resid 253 through 292 )L253 - 292
74X-RAY DIFFRACTION74chain 'L' and (resid 293 through 372 )L293 - 372
75X-RAY DIFFRACTION75chain 'L' and (resid 373 through 452 )L373 - 452
76X-RAY DIFFRACTION76chain 'M' and (resid 2 through 68 )M2 - 68
77X-RAY DIFFRACTION77chain 'M' and (resid 69 through 107 )M69 - 107
78X-RAY DIFFRACTION78chain 'M' and (resid 108 through 187 )M108 - 187
79X-RAY DIFFRACTION79chain 'M' and (resid 188 through 227 )M188 - 227
80X-RAY DIFFRACTION80chain 'M' and (resid 228 through 307 )M228 - 307
81X-RAY DIFFRACTION81chain 'M' and (resid 308 through 347 )M308 - 347
82X-RAY DIFFRACTION82chain 'M' and (resid 348 through 454 )M348 - 454
83X-RAY DIFFRACTION83chain 'N' and (resid 4 through 38 )N4 - 38
84X-RAY DIFFRACTION84chain 'N' and (resid 39 through 64 )N39 - 64
85X-RAY DIFFRACTION85chain 'N' and (resid 65 through 102 )N65 - 102
86X-RAY DIFFRACTION86chain 'N' and (resid 103 through 182 )N103 - 182
87X-RAY DIFFRACTION87chain 'N' and (resid 183 through 222 )N183 - 222
88X-RAY DIFFRACTION88chain 'N' and (resid 223 through 302 )N223 - 302
89X-RAY DIFFRACTION89chain 'N' and (resid 303 through 342 )N303 - 342
90X-RAY DIFFRACTION90chain 'N' and (resid 343 through 382 )N343 - 382
91X-RAY DIFFRACTION91chain 'N' and (resid 383 through 432 )N383 - 432

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