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- PDB-5zea: Crystal structure of the nucleotide-free mutant A3B3 -

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Basic information

Entry
Database: PDB / ID: 5zea
TitleCrystal structure of the nucleotide-free mutant A3B3
Components
  • V-type sodium ATPase catalytic subunit A
  • V-type sodium ATPase subunit B
KeywordsHYDROLASE / V-ATPase / rotary motor
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
Rossmann fold - #12240 / 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 ...Rossmann fold - #12240 / 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. / ATPase, F1/V1/A1 complex, alpha/beta subunit, nucleotide-binding domain / ATP synthase alpha/beta family, nucleotide-binding domain / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / P-loop containing nucleotide triphosphate hydrolases / Beta Barrel / Rossmann fold / P-loop containing nucleoside triphosphate hydrolase / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
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: 3.384 Å
AuthorsMaruyama, S. / Suzuki, K. / Mizutani, K. / Saito, Y. / Imai, F.L. / Ishizuka-Katsura, Y. / Shirouzu, M. / Ichiro, Y. / Murata, T.
CitationJournal: Sci Adv / Year: 2019
Title: Metastable asymmetrical structure of a shaftless V1motor.
Authors: Maruyama, S. / Suzuki, K. / Imamura, M. / Sasaki, H. / Matsunami, H. / Mizutani, K. / Saito, Y. / Imai, F.L. / Ishizuka-Katsura, Y. / Kimura-Someya, T. / Shirouzu, M. / Uchihashi, T. / Ando, ...Authors: Maruyama, S. / Suzuki, K. / Imamura, M. / Sasaki, H. / Matsunami, H. / Mizutani, K. / Saito, Y. / Imai, F.L. / Ishizuka-Katsura, Y. / Kimura-Someya, T. / Shirouzu, M. / Uchihashi, T. / Ando, T. / Yamato, I. / Murata, T.
History
DepositionFeb 27, 2018Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Feb 6, 2019Provider: repository / Type: Initial release
Revision 1.1Feb 20, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Nov 22, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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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
G: V-type sodium ATPase catalytic subunit A
H: V-type sodium ATPase catalytic subunit A
I: V-type sodium ATPase catalytic subunit A
J: V-type sodium ATPase subunit B
K: V-type sodium ATPase subunit B
L: V-type sodium ATPase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)704,92629
Polymers703,36112
Non-polymers1,56617
Water1,802100
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)352,78518
Polymers351,6806
Non-polymers1,10512
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area23270 Å2
ΔGint-71 kcal/mol
Surface area118370 Å2
MethodPISA
2
G: V-type sodium ATPase catalytic subunit A
H: V-type sodium ATPase catalytic subunit A
I: V-type sodium ATPase catalytic subunit A
J: V-type sodium ATPase subunit B
K: V-type sodium ATPase subunit B
L: V-type sodium ATPase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)352,14111
Polymers351,6806
Non-polymers4605
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21490 Å2
ΔGint-67 kcal/mol
Surface area118440 Å2
MethodPISA
Unit cell
Length a, b, c (Å)180.840, 107.770, 193.370
Angle α, β, γ (deg.)90.000, 99.390, 90.000
Int Tables number4
Space group name H-MP1211

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Components

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


Mass: 65771.211 Da / Num. of mol.: 6
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)
Strain: ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258
Gene: ntpA, EHR_08260 / Production host: Escherichia coli (E. coli) / References: UniProt: Q08636, EC: 3.6.3.15
#2: Protein
V-type sodium ATPase subunit B / Na(+)-translocating ATPase subunit B / V-type sodium pump subunit B


Mass: 51455.566 Da / Num. of mol.: 6 / Mutation: L65Y
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)
Strain: ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258
Gene: ntpB, EHR_08265 / Production host: Escherichia coli (E. coli) / References: UniProt: Q08637
#3: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C3H8O3
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 100 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.66 Å3/Da / Density % sol: 53.78 %
Crystal growTemperature: 296 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 28% PEG 3350, 0.1 M Bis-Tris propane pH 6.5, 0.1 M NaCl, 0.1 M Ammonium acetate

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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 PILATUS 2M-F / Detector: PIXEL / Date: Dec 9, 2014
RadiationMonochromator: Cryo-cooled channel-cut Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 3.38→48.199 Å / Num. obs: 101833 / % possible obs: 99 % / Redundancy: 6.716 % / Biso Wilson estimate: 97.39 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.113 / Rrim(I) all: 0.123 / Χ2: 1.146 / Net I/σ(I): 15.77 / Num. measured all: 683871
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
3.38-3.596.3730.6742.9155380.8220.73394.2
3.59-3.836.710.4115.1154780.930.44699.9
3.83-4.147.1030.2528.42144410.9770.27299.9
4.14-4.536.9350.13714.76132940.9920.148100
4.53-5.066.5420.09419.93120560.9950.10299.9
5.06-5.837.0740.09919.62106930.9950.106100
5.83-7.126.5920.07723.6990690.9970.08499.9
7.12-9.966.5770.03841.3571110.9990.04199.9
9.96-48.1996.0580.03149.4341530.9990.03398.4

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Phasing

PhasingMethod: molecular replacement
Phasing MRR rigid body: 0.422
Highest resolutionLowest resolution
Rotation48.73 Å3.66 Å

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Processing

Software
NameVersionClassification
XSCALEdata scaling
MOLREPphasing
PHENIX1.12_2829refinement
PDB_EXTRACT3.24data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3VR2

3vr2


Resolution: 3.384→48.199 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 26.34
RfactorNum. reflection% reflection
Rfree0.2575 5084 4.99 %
Rwork0.2151 --
obs0.2172 101796 99.01 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 324.78 Å2 / Biso mean: 108.6861 Å2 / Biso min: 24.89 Å2
Refinement stepCycle: final / Resolution: 3.384→48.199 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms47785 0 102 100 47987
Biso mean--101.58 53.43 -
Num. residues----6235
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00248700
X-RAY DIFFRACTIONf_angle_d0.43565993
X-RAY DIFFRACTIONf_chiral_restr0.0417480
X-RAY DIFFRACTIONf_plane_restr0.0038676
X-RAY DIFFRACTIONf_dihedral_angle_d15.48929511
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.3839-3.42240.33851200.36052328244872
3.4224-3.46260.32891530.296432833436100
3.4626-3.50480.35471520.290532403392100
3.5048-3.54920.32371670.282332243391100
3.5492-3.59590.31291910.272632303421100
3.5959-3.64510.31651440.264832413385100
3.6451-3.69720.27241660.248532603426100
3.6972-3.75230.28441630.248632433406100
3.7523-3.81090.31611800.243432553435100
3.8109-3.87340.28341760.254231813357100
3.8734-3.94010.30311800.241632193399100
3.9401-4.01180.26241790.237732833462100
4.0118-4.08890.25981600.240632163376100
4.0889-4.17230.29541600.22232563416100
4.1723-4.2630.2311650.210532633428100
4.263-4.36210.24231740.201832143388100
4.3621-4.47110.22231720.186832623434100
4.4711-4.59190.23491820.184932483430100
4.5919-4.72690.22981840.189932153399100
4.7269-4.87930.23691790.194532493428100
4.8793-5.05350.25261610.195432393400100
5.0535-5.25560.25131810.211432673448100
5.2556-5.49450.27761750.217332543429100
5.4945-5.78370.28131570.230732773434100
5.7837-6.14540.30321860.239432503436100
6.1454-6.61880.25341710.225632883459100
6.6188-7.28290.29241640.217832983462100
7.2829-8.3320.23581800.199932783458100
8.332-10.47970.18481680.14733123480100
10.4797-48.20380.23091940.19733339353399
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)
19.1629-6.3332-5.32468.80451.66034.990.06610.0406-0.1685-0.47640.08760.2813-0.0865-0.272-0.16140.4946-0.014-0.17180.468-0.01150.4099-9.9788-37.16101.2442
21.52470.4744-0.1591.72320.14891.362-0.0118-0.08110.03770.09850.03310.01270.1806-0.0537-0.02280.44930.0104-0.05320.37790.01460.3842-10.2599-17.843781.058
33.28182.5139-0.49586.7899-1.29133.30240.2119-0.07870.07890.2966-0.2051-0.6205-0.27560.6199-0.01350.39320.07160.06820.5421-0.05040.555814.0295-3.986673.4034
48.38222.3189-1.20046.5149-2.68165.44790.36150.03251.104-0.0037-0.1072-0.3076-0.95350.3974-0.23270.7371-0.01850.19850.4268-0.05110.638613.535215.390764.0364
58.2232-2.71960.71763.7951-0.39119.86160.18320.1381-0.573-0.0317-0.2153-0.42330.37720.58670.030.50210.0453-0.03670.44670.00310.799821.3455-62.605892.0453
61.21681.01990.27181.4195-1.23934.28290.10610.3145-0.3462-0.2026-0.12930.11260.38570.91480.03190.82910.2213-0.04680.8737-0.07050.946335.6761-62.636378.0495
70.20570.59360.62842.91320.30461.84710.0539-0.249-0.6684-0.02240.0373-0.85691.15110.8336-0.05791.0370.51780.09211.30250.16751.492551.4706-76.522685.7504
82.0226-1.09792.20183.2326-1.26442.83390.09480.039-0.2729-0.2905-0.0837-0.596-0.02451.21890.0230.68260.04950.18151.39680.02140.96954.6236-48.701280.7329
93.59910.2637-2.27684.882.16066.1732-0.3089-0.5414-0.12380.16350.0123-0.03440.04470.99890.34690.55730.0836-0.16240.85130.09510.771640.5763-49.560990.3578
102.71783.089-2.3395.5179-1.50682.52480.2013-0.41280.50060.2393-0.2244-0.3178-0.15771.035-0.02810.6717-0.0556-0.09711.4630.02140.864458.3881-41.045189.7071
113.21950.17451.98880.96741.182.1821-0.0782-0.07830.4821-0.3170.6218-0.619-0.47591.5031-0.52590.97-0.23480.25292.0717-0.09421.452572.0451-26.470482.1023
122.91171.43120.21981.5001-0.58070.6285-0.68260.2856-0.2908-0.88120.3996-1.4812-0.08330.63470.13060.94520.02510.14591.97270.19431.433582.7952-26.787473.513
131.48121.8390.27553.43251.94971.71010.0379-0.6719-0.41070.5682-0.1536-0.43050.40620.29370.07721.0049-0.0042-0.28250.840.2440.767520.2122-43.5525135.7828
142.0413-0.8112-1.01213.70662.23083.1761-0.0708-0.8179-0.11670.9739-0.19750.01050.49070.37630.21611.1513-0.1816-0.29191.40750.26710.675722.6364-28.1477155.3026
152.59881.6446-1.46812.9529-1.14825.07530.4455-1.175-0.26530.3197-0.5458-0.09010.21630.32030.10660.8274-0.1277-0.27920.97090.06250.681820.3442-19.013145.801
163.5215-0.5476-1.6445.2090.94153.89810.2027-0.8057-0.3354-0.1935-0.0634-0.4748-0.11410.5767-0.20720.822-0.0317-0.22130.78920.13060.642929.1812-23.7975134.7195
176.31044.12640.7044.5239-0.98151.5086-0.0867-0.3129-0.3097-0.4947-0.2334-0.3505-0.2873-0.03190.230.93690.0882-0.22290.71770.0360.502323.823-13.4118131.1911
185.65511.4822-0.68075.68780.34293.37320.2282-0.2490.7718-0.5883-0.1116-0.3339-0.83390.7347-0.12611.1738-0.1380.01530.8822-0.03590.909338.61677.1375128.8936
195.7549-0.58490.50659.0142-1.36130.7685-0.00610.0102-0.41920.3199-0.83520.5481-0.16590.44610.88921.0545-0.26840.13641.4479-0.12621.214548.370118.3268135.4322
207.2633-3.1683-0.21916.4391-3.26682.51120.0752-1.3297-0.07720.88910.02860.36720.12440.44210.01670.8204-0.0929-0.14840.7470.05860.6697-4.6984-37.0872126.1608
214.3482-5.2984.61526.7967-5.30734.5519-0.1742-0.3854-0.03930.79260.2221-0.0429-0.10750.11540.13050.8836-0.0552-0.16640.69350.08880.5672-2.7533-34.7073124.8854
225.09943.2759-0.45684.86511.16160.90310.4015-0.44120.00780.5673-0.25250.36450.1338-0.0742-0.11590.69010.1122-0.08440.4109-0.01120.4094-1.8542-2.593116.3103
233.90090.34450.60542.8971-0.56761.979-0.0374-0.2483-0.20240.29760.0678-0.35240.42270.1021-0.0320.66360.0801-0.10190.3819-0.06820.4276.2646-8.5854114.9193
245.04031.307-1.24715.9575-1.19543.91060.02420.25220.6365-0.3045-0.109-0.5093-0.41630.29530.0890.6476-0.01720.00770.36450.01230.525916.751817.1813103.3442
256.0955-3.5632-2.93983.0051.57092.4739-0.24220.2832-0.7922-0.50370.16190.06110.542-0.13390.0470.6717-0.01680.01050.4622-0.03540.67680.741-50.796484.1936
266.1021-2.7479-2.74567.0752-1.82418.0846-0.15461.362-0.6056-0.6781-0.44941.0015-0.0407-1.18490.70690.75820.0815-0.12440.9235-0.24260.73079.2263-43.548860.6073
274.5298-0.3602-0.25865.3457-0.60664.11430.17210.49570.1034-0.3636-0.2876-0.6402-0.24850.5490.08540.51380.05920.03410.5803-0.01930.577525.3493-33.267768.4362
283.5371-1.417-3.3840.51971.10546.7639-0.0073-0.17290.9399-0.0957-0.1026-0.36-0.94410.93970.02561.4295-0.38740.07961.53490.4391.962745.61-9.777665.5241
291.9439-1.25971.23941.7351-1.01824.43520.67972.60412.91050.3603-0.5833-0.6486-0.60420.60310.01521.07840.09370.42971.43080.47431.635343.0743-16.909454.6535
303.12960.92860.25040.90630.10862.2014-0.469-0.3694-0.49270.5784-0.2326-0.05740.7366-0.29570.54981.0101-0.0514-0.07460.75280.20170.964325.6954-62.7306116.0965
319.2357-1.3943-3.46393.25155.13048.04820.0522-0.4713-1.87760.6817-0.17410.05580.29010.66520.15750.9353-0.0025-0.15320.58170.17011.271430.5488-61.5712114.6242
322.68140.76341.38081.51422.69885.3225-0.0355-0.4126-0.38570.14360.4487-0.8221-0.09811.1078-0.39310.80860.026-0.28580.97470.15631.362546.9223-51.2338123.0443
332.98240.1594-1.77197.1792.90567.38720.3676-0.4705-0.76430.07540.1486-0.7101-0.23121.8353-0.67880.6953-0.1356-0.25561.4559-0.0121.160958.6486-41.8273116.7974
340.81020.0795-0.91733.626-1.18843.93690.42690.0935-0.54950.19170.0546-0.27260.13220.877-0.50.5622-0.0624-0.22710.9460.02591.097846.1182-44.4608119.7772
350.5378-0.2409-1.75263.40461.39086.4382-0.47040.38650.4839-0.3952-0.43850.9854-0.66870.02920.85650.7647-0.0099-0.16740.83260.02081.650938.4803-37.5642120.9118
364.8846-0.63291.80181.51961.85493.37770.11190.07870.7183-0.5363-0.02660.0022-1.8276-0.1908-0.14421.407-0.118-0.1251.0412-0.04181.474445.6543-30.2035114.8723
374.8470.8027-1.41443.3191-0.77522.9837-0.14250.07890.5649-0.41030.3683-0.5504-2.08550.89-0.06291.8388-0.69880.1221.2598-0.19321.693960.7749-19.1661116.4578
389.04173.7711.93465.03013.95773.3199-0.1432-1.7010.2914-1.34320.01350.3972-1.2519-0.29890.79212.9505-0.70180.35871.8131-0.05571.58269.4248-8.8426108.0002
394.3897-1.63041.31632.34882.6675.91320.47420.20750.51960.22920.7703-1.3255-1.1411.1793-1.11081.6688-0.69170.20321.8433-0.14081.58771.2948-18.0706121.868
407.78740.35960.95362.2867-6.99435.0834-0.3530.03-0.0660.26730.1572-0.2852-0.570.41130.13760.645-0.0551-0.02470.4862-0.14990.490483.585815.7928-3.8974
410.83332.50762.30716.48665.73236.750.16180.15230.1798-0.17130.398-0.9417-0.34580.3849-0.59710.4477-0.0291-0.04940.5376-0.10780.666691.929129.9926.1407
422.0779-1.97321.97313.7989-2.65545.66380.3002-0.3350.27560.02690.0423-0.49420.3040.2943-0.29950.522-0.1188-0.0960.5993-0.19610.8061100.382133.92877.7038
433.3816-1.722-2.03054.08210.03952.3396-0.1145-0.38830.4510.27590.1715-0.6294-0.01890.4758-0.05470.6877-0.0466-0.25940.5881-0.23260.8415102.567226.816119.7931
442.0733-0.03470.27343.10361.25522.8347-0.2693-0.1420.63860.66560.09840.1155-0.44510.12980.20340.6118-0.0198-0.06250.4794-0.15010.715382.816943.790917.9906
458.29821.1445-0.19496.4763.23642.35730.050.6365-0.5983-0.48320.41710.40151.0347-0.3897-0.4920.642-0.0912-0.08310.6145-0.05670.681469.438227.48910.3429
464.4775-4.2378-1.41369.2597-0.04160.7929-0.13-0.65440.18110.03930.20380.60210.0936-0.3796-0.04970.7155-0.10580.03690.4877-0.08340.488275.699736.196124.041
472.3368-0.4434-0.86182.7440.38123.7007-0.1017-0.6190.75631.26910.38260.3372-0.8294-0.213-0.30741.28140.21620.14010.8849-0.29291.035267.693657.41935.8905
488.7936-8.2754-7.00358.18626.62835.32710.3542-0.94570.3358-0.27530.5048-0.6815-1.32010.5403-1.10611.57270.1889-0.10811.1988-0.40271.191472.588671.835942.4385
495.2747-1.54481.66963.4814-2.62017.5746-0.3243-0.0464-0.4376-0.27090.14020.6140.836-0.44220.13890.6737-0.09340.09490.5375-0.16261.054455.5309-9.70112.9475
502.95280.0516-0.49472.18430.95072.6261-0.22290.2009-1.46350.1452-0.16230.36071.0881-0.44680.30871.0309-0.20270.25980.6691-0.1721.32633.3164-18.807328.0106
515.07030.674-2.28372.1654-0.94733.1702-0.25190.647-0.4197-0.08360.08930.06970.1344-0.4390.17030.55520.02420.06290.5913-0.06110.557429.57753.130325.5149
524.9412-1.346-1.62632.73171.68155.10180.2220.73020.9549-0.27820.10.0936-0.9035-1.0664-0.33190.93710.26350.1510.95780.30260.722915.998224.088426.975
538.6889-5.4293-0.56616.20491.6262.81510.14170.12310.63630.5437-0.20680.5234-0.2537-0.7675-0.04580.98170.22520.36451.04620.14430.87613.302123.847641.393
54-0.1982-0.5287-0.07961.3123-0.6810.5458-0.00090.0928-0.0118-0.3367-0.00460.08190.2192-0.5506-0.02080.7953-0.1398-0.15681.1222-0.12820.755944.583118.0939-39.3519
551.2380.1709-0.25872.05360.11392.9850.12780.08270.4673-0.025-0.0540.83420.0933-1.2239-0.04610.6678-0.0586-0.07311.4479-0.05470.920731.96535.7395-29.179
562.37881.8654-2.41616.0306-2.61432.94970.1164-0.03850.01870.55980.01220.1105-0.2936-0.7828-0.16940.7105-0.0916-0.1751.2041-0.13890.799443.860532.6903-21.4615
57-0.5754-0.68250.43494.56071.15711.45710.0437-0.23760.9240.3786-0.10920.0383-0.5178-0.83220.06561.11250.2299-0.06511.4489-0.23641.86324.868161.7963-19.3774
583.95313.828-0.62873.65351.24562.7782-0.15610.9366-0.255-0.79160.339-0.03520.2723-0.6-0.05820.7149-0.1282-0.1650.8631-0.06070.655971.651619.933-25.4893
593.3179-2.9594-0.42725.24231.05421.91260.25860.20590.2605-0.5064-0.0973-0.1845-0.1611-0.1726-0.13340.4773-0.13070.0110.5130.0540.618169.932350.8106-15.4635
606.8323.12630.06587.95271.36423.11380.11750.0509-0.17720.3488-0.17130.38420.547-0.47370.04170.59770.0346-0.00470.52940.01360.474666.50641.6746-15.1323
613.8535-0.7436-1.46656.08080.70883.34140.0609-0.2650.4750.71880.01140.9509-0.2683-0.8671-0.04060.59930.04740.04810.7686-0.01540.699857.04164.0019-0.1137
623.712.5624-5.21399.2607-4.11258.0648-0.2399-0.2605-0.38960.26340.4157-0.18210.40080.2416-0.01810.560.0539-0.05060.5249-0.06840.636577.62741.793215.1896
630.75141.2684-0.37437.0351.82792.3418-0.3539-0.625-0.49320.59810.2422-0.25550.53730.4596-0.00530.69680.18770.00780.86620.09240.458864.01589.369741.117
649.43631.0227-2.77864.7768-0.18589.68350.1626-0.9531-0.04921.0547-0.209-0.18440.02350.52320.00460.54320.0257-0.00890.5548-0.03790.425556.410424.17644.0992
652.91691.3952-2.5563.4787-0.44555.42530.1352-0.05490.13090.09020.070.1671-0.5231-0.0481-0.16610.52040.0814-0.00930.4818-0.01230.488258.880319.68734.7789
667.5604-0.3719-2.89567.9661.57482.30980.26280.60641.0118-0.1705-0.18130.8659-1.0537-0.5875-0.14261.25290.19090.2740.8007-0.04670.940440.943444.514844.1038
677.1845-1.8445-1.1683.59742.9674.61760.3414-0.81621.06030.04660.0550.11280.0742-0.0138-0.44771.019-0.03910.21140.6901-0.04640.832644.655535.823455.3792
683.94450.576-0.10414.7289-5.27795.8969-0.28380.8302-0.7681-0.59670.19110.38311.1283-0.36950.00170.8052-0.16190.14641.0725-0.49620.968642.2712-11.3965-7.6544
697.7013-2.46843.31593.7811-1.93592.8634-0.64251.0477-0.3741-0.8060.25360.04220.9511-0.56310.34430.8226-0.40540.13281.212-0.24580.903537.2121-7.7894-8.0738
701.88920.01290.52871.49420.49694.9039-0.3199-0.39820.2337-0.4094-0.08870.7612-0.0847-1.9140.32750.6049-0.0772-0.12512.0591-0.39061.039616.666311.0193-10.3974
717.1127-7.29342.89498.4431-5.45916.67810.7996-0.6716-0.9569-0.13320.57491.47040.8204-1.1088-0.99090.5173-0.2210.10242.4427-0.24610.999410.52899.1153-1.051
724.07750.89080.85793.75830.4422.30010.1014-0.55470.0743-0.1042-0.09850.32240.1792-0.7596-0.00450.5091-0.07410.04911.2862-0.16750.638525.28969.5699-7.9807
733.8002-0.4087-3.53236.1912-0.48523.6223-0.4109-1.23981.16430.55850.69970.2133-1.2617-0.7352-0.33290.91790.3454-0.01221.6868-0.3511.017417.888826.2037-3.1086
740.79780.92320.56991.82650.07630.50650.56650.03060.1966-0.0702-0.6397-0.4035-1.1314-1.4850.18942.06870.55820.21421.6023-0.12541.50199.42742.49976.7722
750.6028-1.92841.80917.7815-6.06464.7963-0.8086-0.20050.12221.71990.86040.8318-1.4629-0.2578-0.43081.39030.11370.01681.95360.31471.5645-0.291934.2785-2.866
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 62 )A1 - 62
2X-RAY DIFFRACTION2chain 'A' and (resid 63 through 380 )A63 - 380
3X-RAY DIFFRACTION3chain 'A' and (resid 381 through 477 )A381 - 477
4X-RAY DIFFRACTION4chain 'A' and (resid 478 through 587 )A478 - 587
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 62 )B1 - 62
6X-RAY DIFFRACTION6chain 'B' and (resid 63 through 107 )B63 - 107
7X-RAY DIFFRACTION7chain 'B' and (resid 108 through 192 )B108 - 192
8X-RAY DIFFRACTION8chain 'B' and (resid 193 through 292 )B193 - 292
9X-RAY DIFFRACTION9chain 'B' and (resid 293 through 368 )B293 - 368
10X-RAY DIFFRACTION10chain 'B' and (resid 369 through 452 )B369 - 452
11X-RAY DIFFRACTION11chain 'B' and (resid 453 through 537 )B453 - 537
12X-RAY DIFFRACTION12chain 'B' and (resid 538 through 586 )B538 - 586
13X-RAY DIFFRACTION13chain 'C' and (resid 1 through 97 )C1 - 97
14X-RAY DIFFRACTION14chain 'C' and (resid 98 through 150 )C98 - 150
15X-RAY DIFFRACTION15chain 'C' and (resid 151 through 247 )C151 - 247
16X-RAY DIFFRACTION16chain 'C' and (resid 248 through 366 )C248 - 366
17X-RAY DIFFRACTION17chain 'C' and (resid 367 through 416 )C367 - 416
18X-RAY DIFFRACTION18chain 'C' and (resid 417 through 536 )C417 - 536
19X-RAY DIFFRACTION19chain 'C' and (resid 537 through 584 )C537 - 584
20X-RAY DIFFRACTION20chain 'D' and (resid 2 through 38 )D2 - 38
21X-RAY DIFFRACTION21chain 'D' and (resid 39 through 77 )D39 - 77
22X-RAY DIFFRACTION22chain 'D' and (resid 78 through 175 )D78 - 175
23X-RAY DIFFRACTION23chain 'D' and (resid 176 through 346 )D176 - 346
24X-RAY DIFFRACTION24chain 'D' and (resid 347 through 455 )D347 - 455
25X-RAY DIFFRACTION25chain 'E' and (resid 2 through 77 )E2 - 77
26X-RAY DIFFRACTION26chain 'E' and (resid 78 through 106 )E78 - 106
27X-RAY DIFFRACTION27chain 'E' and (resid 107 through 362 )E107 - 362
28X-RAY DIFFRACTION28chain 'E' and (resid 363 through 408 )E363 - 408
29X-RAY DIFFRACTION29chain 'E' and (resid 409 through 453 )E409 - 453
30X-RAY DIFFRACTION30chain 'F' and (resid 3 through 28 )F3 - 28
31X-RAY DIFFRACTION31chain 'F' and (resid 29 through 56 )F29 - 56
32X-RAY DIFFRACTION32chain 'F' and (resid 57 through 138 )F57 - 138
33X-RAY DIFFRACTION33chain 'F' and (resid 139 through 217 )F139 - 217
34X-RAY DIFFRACTION34chain 'F' and (resid 218 through 263 )F218 - 263
35X-RAY DIFFRACTION35chain 'F' and (resid 264 through 296 )F264 - 296
36X-RAY DIFFRACTION36chain 'F' and (resid 297 through 325 )F297 - 325
37X-RAY DIFFRACTION37chain 'F' and (resid 326 through 388 )F326 - 388
38X-RAY DIFFRACTION38chain 'F' and (resid 389 through 411 )F389 - 411
39X-RAY DIFFRACTION39chain 'F' and (resid 412 through 453 )F412 - 453
40X-RAY DIFFRACTION40chain 'G' and (resid 1 through 62 )G1 - 62
41X-RAY DIFFRACTION41chain 'G' and (resid 63 through 90 )G63 - 90
42X-RAY DIFFRACTION42chain 'G' and (resid 91 through 134 )G91 - 134
43X-RAY DIFFRACTION43chain 'G' and (resid 135 through 202 )G135 - 202
44X-RAY DIFFRACTION44chain 'G' and (resid 203 through 330 )G203 - 330
45X-RAY DIFFRACTION45chain 'G' and (resid 331 through 366 )G331 - 366
46X-RAY DIFFRACTION46chain 'G' and (resid 367 through 416 )G367 - 416
47X-RAY DIFFRACTION47chain 'G' and (resid 417 through 538 )G417 - 538
48X-RAY DIFFRACTION48chain 'G' and (resid 539 through 587 )G539 - 587
49X-RAY DIFFRACTION49chain 'H' and (resid 1 through 62 )H1 - 62
50X-RAY DIFFRACTION50chain 'H' and (resid 63 through 192 )H63 - 192
51X-RAY DIFFRACTION51chain 'H' and (resid 193 through 390 )H193 - 390
52X-RAY DIFFRACTION52chain 'H' and (resid 391 through 499 )H391 - 499
53X-RAY DIFFRACTION53chain 'H' and (resid 500 through 586 )H500 - 586
54X-RAY DIFFRACTION54chain 'I' and (resid 1 through 202 )I1 - 202
55X-RAY DIFFRACTION55chain 'I' and (resid 203 through 320 )I203 - 320
56X-RAY DIFFRACTION56chain 'I' and (resid 321 through 408 )I321 - 408
57X-RAY DIFFRACTION57chain 'I' and (resid 409 through 584 )I409 - 584
58X-RAY DIFFRACTION58chain 'J' and (resid 1 through 85 )J1 - 85
59X-RAY DIFFRACTION59chain 'J' and (resid 86 through 187 )J86 - 187
60X-RAY DIFFRACTION60chain 'J' and (resid 188 through 296 )J188 - 296
61X-RAY DIFFRACTION61chain 'J' and (resid 297 through 455 )J297 - 455
62X-RAY DIFFRACTION62chain 'K' and (resid 2 through 77 )K2 - 77
63X-RAY DIFFRACTION63chain 'K' and (resid 78 through 136 )K78 - 136
64X-RAY DIFFRACTION64chain 'K' and (resid 137 through 175 )K137 - 175
65X-RAY DIFFRACTION65chain 'K' and (resid 176 through 364 )K176 - 364
66X-RAY DIFFRACTION66chain 'K' and (resid 365 through 410 )K365 - 410
67X-RAY DIFFRACTION67chain 'K' and (resid 411 through 455 )K411 - 455
68X-RAY DIFFRACTION68chain 'L' and (resid 1 through 38 )L1 - 38
69X-RAY DIFFRACTION69chain 'L' and (resid 39 through 85 )L39 - 85
70X-RAY DIFFRACTION70chain 'L' and (resid 86 through 157 )L86 - 157
71X-RAY DIFFRACTION71chain 'L' and (resid 158 through 200 )L158 - 200
72X-RAY DIFFRACTION72chain 'L' and (resid 201 through 297 )L201 - 297
73X-RAY DIFFRACTION73chain 'L' and (resid 298 through 366 )L298 - 366
74X-RAY DIFFRACTION74chain 'L' and (resid 367 through 411 )L367 - 411
75X-RAY DIFFRACTION75chain 'L' and (resid 412 through 453 )L412 - 453

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