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- PDB-3vr6: Crystal structure of AMP-PNP bound Enterococcus hirae V1-ATPase [bV1] -

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Basic information

Entry
Database: PDB / ID: 3vr6
TitleCrystal structure of AMP-PNP bound Enterococcus hirae V1-ATPase [bV1]
Components
  • (V-type sodium ATPase subunit ...) x 3
  • V-type sodium ATPase catalytic subunit A
KeywordsHYDROLASE / V-ATPase / Enterococcus hirae / Rotary motor / P-loop / Na(+)-ATPase / ATP Binding
Function / homology
Function and homology information


Na+-transporting two-sector ATPase / sodium-transporting ATP synthase activity, rotational mechanism / sodium-transporting ATPase activity, rotational mechanism / sodium ion transport / proton motive force-driven plasma membrane ATP synthesis / proton-transporting ATP synthase complex / proton-transporting ATPase activity, rotational mechanism / proton-transporting ATP synthase activity, rotational mechanism / ATP binding
Similarity search - Function
ATPase, V1 complex, subunit F / Rossmann fold - #12240 / ATPase, V1 complex, subunit F, bacterial/archaeal / 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 / ATPase, V1 complex, subunit D / ATPase, V1 complex, subunit F / ATPase, V1 complex, subunit F superfamily / ATP synthase subunit D ...ATPase, V1 complex, subunit F / Rossmann fold - #12240 / ATPase, V1 complex, subunit F, bacterial/archaeal / 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 / ATPase, V1 complex, subunit D / ATPase, V1 complex, subunit F / ATPase, V1 complex, subunit F superfamily / ATP synthase subunit D / ATP synthase (F/14-kDa) subunit / 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 / Elongation Factor Tu (Ef-tu); domain 3 / 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
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / V-type sodium ATPase subunit D / V-type sodium ATPase subunit G / 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 / Resolution: 2.68 Å
AuthorsArai, S. / Saijo, S. / Suzuki, K. / Mizutani, K. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Ohsawa, N. / Terada, T. / Shirouzu, M. / Yokoyama, S. ...Arai, S. / Saijo, S. / Suzuki, K. / Mizutani, K. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Ohsawa, N. / Terada, T. / Shirouzu, M. / Yokoyama, S. / Iwata, S. / Yamato, I. / Murata, T.
CitationJournal: Nature / Year: 2013
Title: Rotation mechanism of Enterococcus hirae V(1)-ATPase based on asymmetric crystal structures
Authors: Arai, S. / Saijo, S. / Suzuki, K. / Mizutani, K. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Ohsawa, N. / Terada, T. / Shirouzu, M. / Yokoyama, S. / Iwata, S. / Yamato, I. / Murata, T.
History
DepositionApr 3, 2012Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jan 16, 2013Provider: repository / Type: Initial release
Revision 1.1Feb 6, 2013Group: Database references
Revision 1.2Nov 22, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.3Nov 8, 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 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.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_ref_seq_dif.details / _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: 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 subunit D
H: V-type sodium ATPase subunit G
hetero molecules


Theoretical massNumber of molelcules
Total (without water)393,07512
Polymers392,0148
Non-polymers1,0614
Water9,008500
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area39490 Å2
ΔGint-153 kcal/mol
Surface area117540 Å2
MethodPISA
Unit cell
Length a, b, c (Å)126.149, 127.416, 225.252
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 3 molecules ABC

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


Mass: 66347.797 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus hirae (bacteria) / Gene: ntpA / Production host: Cell free synthesis / References: UniProt: Q08636, EC: 3.6.3.15

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V-type sodium ATPase subunit ... , 3 types, 5 molecules DEFGH

#2: Protein V-type sodium ATPase subunit B / Na(+)-translocating ATPase subunit B / V-type sodium pump subunit B


Mass: 51720.898 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus hirae (bacteria) / Gene: ntpB / Production host: Cell free synthesis / References: UniProt: Q08637, EC: 3.6.3.15
#3: Protein V-type sodium ATPase subunit D / Na(+)-translocating ATPase subunit D / V-type sodium pump subunit D


Mass: 25119.043 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus hirae (bacteria) / Gene: ntpD / Production host: Cell free synthesis / References: UniProt: P43435*PLUS, EC: 3.6.3.15
#4: Protein V-type sodium ATPase subunit G / Na(+)-translocating ATPase subunit G / V-type sodium pump subunit G


Mass: 12689.339 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus hirae (bacteria) / Gene: ntpG / Production host: Cell free synthesis / References: UniProt: P43455, EC: 3.6.3.15

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Non-polymers , 3 types, 504 molecules

#5: Chemical ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 500 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsCURRENTLY THE SEQUENCE OF CHAIN G HAS NOT BEEN SUBMITTED TO THE SEQUENCE DATABASE. RESIDUES (-6)-0 ...CURRENTLY THE SEQUENCE OF CHAIN G HAS NOT BEEN SUBMITTED TO THE SEQUENCE DATABASE. RESIDUES (-6)-0 IN CHAIN G ARE EXPRESSION TAGS.

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.31 Å3/Da / Density % sol: 46.73 %
Crystal growTemperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 20% PEG 3350, 0.1M Bis-Tris propane, 0.2M sodium fluoride, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-1A / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Mar 4, 2011
RadiationMonochromator: Channel-cut Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.68→50 Å / Num. all: 97250 / Num. obs: 97250 / % possible obs: 96.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.7 % / Biso Wilson estimate: 57.971 Å2 / Rmerge(I) obs: 0.154 / Net I/σ(I): 9.57
Reflection shellResolution: 2.69→2.79 Å / Redundancy: 4.9 % / Rmerge(I) obs: 0.767 / Mean I/σ(I) obs: 1.76 / Num. unique all: 8899 / % possible all: 89.2

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Processing

Software
NameVersionClassification
SERGUIdata collection
PHASERphasing
REFMAC5.5.0109refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3VR4

3vr4


Resolution: 2.68→48.58 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.901 / SU B: 28.321 / SU ML: 0.269 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.364 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24618 4864 5 %RANDOM
Rwork0.18159 ---
all0.18481 92330 --
obs0.18481 92330 100 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 43.541 Å2
Baniso -1Baniso -2Baniso -3
1-0.15 Å20 Å20 Å2
2---2.86 Å20 Å2
3---2.72 Å2
Refinement stepCycle: LAST / Resolution: 2.68→48.58 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26497 0 64 500 27061
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.02226996
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.2731.97836511
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.34953385
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.8224.6171226
X-RAY DIFFRACTIONr_dihedral_angle_3_deg19.52154871
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.22515193
X-RAY DIFFRACTIONr_chiral_restr0.0870.24138
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02120210
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.4291.516844
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.859227222
X-RAY DIFFRACTIONr_scbond_it1.529310152
X-RAY DIFFRACTIONr_scangle_it2.6754.59289
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.681→2.751 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.336 267 -
Rwork0.289 5341 -
obs-5608 100 %
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)
14.5522-1.16830.31162.1026-0.7042.8555-0.0014-0.0884-0.1422-0.0479-0.0042-0.11380.18710.06360.00550.1364-0.0267-0.00030.12150.00130.1269-44.766-46.028-79.553
22.57680.1571-0.60671.39731.19811.2508-0.02470.0262-0.05190.0056-0.05450.06670.0289-0.08780.07920.1688-0.03260.01830.13090.0120.1209-48.62-42.496-80.591
30.4995-0.14180.26640.0694-0.15497.0892-0.0660.0245-0.1699-0.00360.06030.07780.2485-0.23790.00570.1749-0.0588-0.00650.1724-0.00420.2018-42.199-47-98.931
44.4195-1.56290.0841.26941.00791.51140.0135-0.053-0.34550.28050.00690.120.4345-0.0457-0.02040.2393-0.0426-0.01730.165-0.01950.1519-55.586-43.987-100.772
54.4833-0.24590.08932.0817-0.03762.6785-0.01650.3217-0.2941-0.1816-0.0294-0.12380.23680.12430.04590.1949-0.02760.04640.0879-0.05410.1637-31.892-56.171-112.02
66.3902-1.30621.5131.9061-0.31652.1052-0.0213-0.3438-0.65180.20920.0747-0.11460.29690.1206-0.05340.2342-0.00830.0220.1001-0.01060.2242-31.47-65.041-106.75
72.71930.7215-0.64892.2791-1.80932.00680.0605-0.1544-0.04090.0449-0.1457-0.1285-0.10280.15990.08520.1796-0.01070.0040.1265-0.05790.115-24.219-41.956-102.648
80.67730.2027-0.27060.5544-0.06430.4509-0.05270.08-0.1023-0.08050.0050.02440.1035-0.00780.04770.1356-0.01020.00370.1535-0.0150.1235-32.677-25.164-111.13
92.0306-2.5322-1.92954.08833.77385.52950.1930.284-0.1231-0.4173-0.1003-0.028-0.260.149-0.09270.1509-0.05640.02090.2558-0.03570.1661-45.601-31.596-114.276
101.0646-0.668-0.28420.74940.34461.06530.01990.0307-0.0971-0.0594-0.0180.00440.0044-0.0399-0.0020.1365-0.0120.0070.1532-0.00610.1528-37.031-36.634-102.956
112.6971-0.535-2.50730.82720.34614.46650.026-0.42540.07740.0012-0.02050.0759-0.2-0.0743-0.00550.13480.0180.00590.205-0.03120.1585-34.985-28.131-84.205
123.0037-0.5882-0.7072.4141-0.93740.8465-0.05650.2384-0.1366-0.1387-0.0696-0.00610.13320.11620.12610.12260.0258-0.00040.2134-0.01160.1325-22.17-40.621-104.104
131.32730.3970.45150.2047-0.0221.15-0.0368-0.09470.08020.07840.0062-0.05490.02390.04510.03070.22170.0317-0.08140.1933-0.01960.1767-27.859-25.081-100.257
140.4607-0.2425-0.58592.34040.86150.88370.15070.00030.0790.0874-0.07490.015-0.1439-0.0218-0.07580.16130.00880.03340.1792-0.01880.1448-33.818-10.119-108.628
152.0943-0.9247-1.69420.78091.47882.873-0.00960.01190.11860.00720.1301-0.12630.06050.321-0.12050.1670.00580.05950.18830.05460.258-15.66-21.92-117.855
162.2235-1.6145-1.21111.21943.98143.01020.29330.01810.35930.0924-0.2877-0.1756-0.5591-0.0772-0.00560.2263-0.0326-0.00390.14850.0240.1729-19.807-4.707-113.053
178.78321.4945-8.33112.2788-2.097522.9659-0.45520.15620.736-0.0479-0.14080.494-0.7167-0.62020.59610.3591-0.0383-0.04770.0666-0.11750.3455-24.1319.469-111.375
181.79890.4195-0.16112.5076-0.47961.28780.00570.11660.0236-0.01650.008-0.0066-0.0901-0.0289-0.01360.17420.00880.01870.16850.02110.116-28.262-10.823-122.574
194.29842.7623-0.06595.5358-1.31771.8259-0.06120.13330.42390.04390.12320.0444-0.37370.1524-0.0620.2109-0.03680.03610.17320.00130.0701-24.9990.274-129.253
203.97198.5626-0.069920.2392-0.5982.5695-0.34610.4705-0.1133-0.87460.4597-0.4852-0.041-0.0146-0.11360.26660.01250.05640.24320.04310.13-23.705-6.8-136.053
214.135-8.8560.125124.228411.149624.8109-0.7743-0.0942-0.10691.16140.32450.4782-0.97020.41470.44990.3403-0.08930.09310.33710.06530.2602-14.364-28.51-48.053
222.1780.3705-1.06662.56920.65031.76170.0693-0.20890.13530.1929-0.00980.1004-0.0914-0.002-0.05950.15150.0287-0.01860.16170.01220.1271-18.581-25.059-55.638
232.42080.1255-0.05873.53880.52811.63520.0776-0.17470.05910.2852-0.0739-0.2118-0.14330.2573-0.00370.1355-0.0081-0.03210.18010.01280.1238-16-26.678-57.161
240.6801-0.204-0.6182.70411.48381.2192-0.0860.0467-0.0465-0.00590.1726-0.2660.09850.1141-0.08660.1280.0731-0.01060.261-0.01060.18162.692-14.689-58.713
252.3832.2311-0.509810.75344.54063.0159-0.084-0.1803-0.13490.055-0.1850.22980.12770.00340.2690.1830.02-0.02670.23880.00610.19853.109-18.763-53.299
261.9696-0.4499-0.94042.0353-0.09792.86980.0341-0.25720.29560.43310.0638-0.1424-0.06270.3155-0.09790.16550.0263-0.0950.1536-0.03960.16734.956-0.19-38.825
273.4662-0.1633-2.4332.3983-0.36592.7431-0.1294-0.30570.00090.56360.1440.1609-0.0606-0.0186-0.01460.24330.0688-0.07470.20710.00150.13652.558-8.334-33.632
280.8760.3967-0.09784.524-1.68322.60320.0537-0.0080.00250.2429-0.0010.1678-0.0034-0.0406-0.05270.07330.0232-0.00050.2236-0.02180.1178-9.4974.897-50.464
290.0781-0.23010.10390.9682-0.21270.7416-0.01170.036-0.0209-0.0950.0278-0.06730.02160.0854-0.01620.109-0.02940.0170.1827-0.04450.1583-0.4629.033-68.946
302.09352.18232.91983.15813.04734.2994-0.03690.2669-0.0739-0.16460.2322-0.4245-0.0190.3204-0.19530.0561-0.01920.05340.2232-0.0310.21347.8-2.163-69.813
310.1024-0.14330.10421.17140.7271.2350.018-0.0232-0.03890.05140.0126-0.1152-0.00880.0729-0.03050.12730.0002-0.01960.17590.01290.1687-2.077-3.074-59.128
327.75582.32841.55693.48340.84350.8899-0.01440.2778-0.4083-0.20560.0443-0.2202-0.0770.278-0.02980.19530.04780.02740.1866-0.02860.1324-13.054-6.128-69.786
331.12780.61220.58693.85170.29371.0676-0.00820.19190.041-0.20680.03070.36620.0862-0.0825-0.02240.1170.0217-0.0010.1935-0.03870.1304-23.913-7.314-67.415
341.33760.3597-0.39412.45930.54424.401-0.0730.071-0.0134-0.03990.08590.0541-0.0138-0.1702-0.0130.12170.02630.01750.17130.00370.1959-9.2096.649-58.097
351.51480.14550.25532.0961-0.10240.0615-0.10110.3338-0.0639-0.44040.1007-0.09820.03760.02280.00040.2229-0.0636-0.00570.2225-0.02650.1531-9.49311.142-77.092
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841.36072.3548-0.30184.5606-1.14120.89280.0245-0.07660.12520.2085-0.07190.1687-0.1634-0.02150.04740.14080.0277-0.01170.2064-0.02790.1224-35.8998.795-41.105
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983.7022-3.6375-3.58265.28224.839416.04250.04410.1260.0742-0.5868-0.009-0.05560.15130.7209-0.03520.21620.0150.03970.2910.04230.1464-34.07532.477-91.49
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1005.2166-2.4956-0.54423.6170.55858.3896-0.00620.13480.2499-0.0530.066-0.0103-0.4441-0.0392-0.05990.12460.00780.02960.09080.06150.1736-49.68146.558-76.235
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1061.88740.0185-0.58661.5955-0.25050.71710.00530.043-0.035-0.10920.0345-0.05140.1328-0.082-0.03980.1101-0.0315-0.01520.1549-0.01520.1277-62.638-31.742-100.224
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1080.91460.1969-1.03690.6304-0.53481.5523-0.01420.2678-0.0683-0.1922-0.06480.10330.1898-0.40550.0790.1378-0.0049-0.03530.2757-0.03880.1734-68.775-14.842-101.463
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1110.71040.09890.64811.4692-0.37990.74560.08930.0024-0.12040.02170.0213-0.05240.07390.0121-0.11060.1015-0.03040.01690.1982-0.00020.134-66.657-24.385-96.277
1123.9951-1.39431.79082.9461-0.67882.81930.0536-0.07520.00010.1079-0.0707-0.0473-0.08480.16060.01710.122-0.04180.01110.1504-0.03150.1744-54.496-17.009-82.138
1132.12040.84732.02182.02171.65835.73-0.06420.11170.18630.1395-0.0162-0.08040.03270.41160.08040.1098-0.00020.03220.1452-0.00120.1679-50.287-21.897-89.692
1144.65450.10230.068812.25193.94965.7873-0.1450.3485-0.3005-0.40790.01920.33870.1578-0.00540.12580.1185-0.01090.01510.18350.01250.0699-63.212-27.102-106.813
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1160.96350.2772-0.30810.4532-0.31241.5675-0.00020.1011-0.0675-0.1042-0.04430.0599-0.0005-0.09320.04450.13730.00220.0020.2050.0230.1524-51.438-7.378-113.657
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1182.1011-2.50191.24914.71544.306720.0840.08150.17440.4299-0.40510.1434-0.6575-1.10071.1921-0.22480.3704-0.29330.0940.2744-0.01910.2016-36.65814.091-113.674
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12114.1451-13.6973-9.381616.48013.629715.53040.47860.0634-0.0673-0.9630.58660.61530.0497-1.4731-1.06520.29890.0616-0.1470.30390.02520.4985-37.2650.105-91.173
1227.75371.432-3.81246.106-3.12442.8962-0.4730.3206-0.5122-1.21520.33130.03160.7022-0.20440.14160.31910.01270.03120.3649-0.10280.23-27.131-0.902-93.526
1239.94688.1795-7.040912.1529-11.294410.5683-0.30040.7919-0.4736-0.0259-0.4768-0.93740.00780.49520.77720.2795-0.01630.02581.11090.01970.1567-21.44911.703-98.092
1246.77013.33710.408420.9131-4.32411.098-0.301-0.12810.65540.97140.1347-0.0821-0.2830.00290.16630.1940.0086-0.01470.2724-0.01360.157-19.88221.772-102.994
12510.15644.89472.228911.0893-0.58690.8059-0.1368-0.3019-0.15610.6840.0668-0.6301-0.1609-0.0990.06990.27550.03340.08620.30740.08090.1439-19.332.457-108.913
1261.8381-0.94323.37414.2517-4.21827.8494-0.37020.23910.18891.0324-0.1884-0.4351-1.16590.41630.55860.3244-0.0731-0.01340.25270.07150.2225-22.99743.234-116.997
1270.9334-1.2837-0.23515.8346-3.01333.68520.1494-0.16850.2891-0.26460.216-0.2184-0.2878-0.5161-0.36540.20970.05290.05490.41550.03770.3302-31.70155.095-129.016
1280.32081.85550.774811.34834.69631.9462-0.46640.04090.32580.974-0.06972.87440.38750.20160.53610.8647-0.02710.02051.12930.80172.2256-34.63246.273-144.986
12923.1692-9.75719.68835.395-10.317535.8698-0.19140.26770.5438-1.1943-0.6094-0.38885.22431.09820.80091.31090.41470.14580.288-0.03430.3108-21.54927.73-127.909
1302.1342-1.5945-0.97541.97551.79562.17930.10170.33650.0240.04770.0118-0.2320.55160.3719-0.11340.66030.18770.23670.33180.08580.3547-22.20431.13-127.134
1319.09711.7892-1.30148.27830.57640.2746-0.4689-0.65710.3518-2.09210.8941-1.403-0.18740.2024-0.42521.2281-0.36730.73090.9292-0.05330.7568-25.92150.996-135.55
1323.6297-3.3026-2.4988.8025-4.5579.76990.0223-0.04250.007-0.18710.12390.14450.2033-0.0221-0.14610.1177-0.0763-0.03880.21320.02520.1651-2536.78-123.25
1331.20213.112-4.74413.945-7.812522.1172-0.0771-0.03140.0347-0.08770.18680.14520.49790.3066-0.10960.0996-0.02380.07280.19910.04240.255-27.69227.968-113.671
13411.58468.5307-0.332911.4759-5.777110.5766-0.02740.42370.0069-0.7646-0.02170.32350.0994-0.30530.0490.27490.0756-0.05550.2195-0.07430.1889-30.24822.149-106.301
1353.2894-3.6855-2.12818.3545-3.27968.9746-0.1443-0.0143-0.08260.44350.2860.2842-0.2336-0.3211-0.14170.180.01290.01630.12680.01380.2855-30.69116.468-96.393
1368.60491.2278-3.12118.1251-9.062110.47460.1359-0.44520.12630.49770.41370.5224-0.5693-0.3469-0.54970.20090.05020.07990.1994-0.05840.2347-32.5255.313-87.885
1371.23924.8855-2.74319.3753-11.683925.80840.3948-0.2214-0.10771.2495-0.7019-0.5751-0.8781-0.62670.30710.2005-0.05550.11260.1983-0.06110.3508-33.099-3.111-80.87
13826.089217.7507-8.824329.3557-16.44179.2901-0.10030.295-0.3331-1.05390.1035-0.15030.6336-0.0833-0.00320.22860.0744-0.01120.2281-0.16570.1543-33.999-10.418-77.501
1391.6547-0.5694-2.47750.577-0.257714.4429-0.08620.04570.1038-0.1450.15940.1571-0.3545-0.4696-0.07310.45260.0118-0.1780.1984-0.02850.3173-36.088-16.371-72.895
14022.31753.300615.00661.6263-1.376221.4582-0.31-0.4006-0.623-0.24090.1648-0.26710.4524-0.96820.14510.28550.0178-0.02390.3170.02910.3363-37.628-22.89-68.944
14136.6426-13.73256.217862.6816-1.97641.0611-0.88852.6659-0.64662.93510.78220.5296-0.14270.46550.10630.4898-0.1120.05450.4550.02130.1598-31.72833.138-134.905
14225.1539-0.688817.08530.2535-0.296511.7326-1.134-1.40152.3491-0.193-0.58370.192-0.8732-1.31741.71770.42860.4701-0.28781.4108-0.5010.9807-41.13748.642-132.243
1437.18237.206-1.72597.2364-1.72820.4166-1.03790.8463-0.0298-1.1560.90650.04940.2516-0.20720.13130.37830.0393-0.3710.4358-0.02611.1262-35.64546.476-137.158
14412.118721.5783-0.043438.5656-1.11967.8276-0.6962-0.1390.3064-1.4429-0.33480.36671.77070.22361.03090.54240.07390.09340.51090.32790.5031-32.4741.839-139.149
14565.006617.8222-34.84545.6056-13.732443.76650.07190.49791.72030.07630.2270.29070.0699-0.9368-0.29890.2301-0.0269-0.22670.4690.21590.3808-45.10642.643-132.447
1462.7149-2.8677-2.56194.47485.65418.43020.48770.4172-0.0361-0.6437-0.72070.1764-0.6212-0.75520.2330.2314-0.1777-0.14350.81850.10191.1293-48.99736.193-127.138
1473.7167-1.5777-1.44510.67440.61340.56720.16370.9731-0.1474-0.0473-0.26460.12070.0055-0.33560.1010.5922-0.1637-0.58141.0027-0.16221.5893-42.66631.888-130.556
1480.7982.2916-2.38467.106-6.05088.3815-0.152-0.09670.0877-1.61030.030.3180.83710.3140.1220.7759-0.1254-0.14610.4837-0.04850.7104-36.28228.684-133.394
14910.013-12.3411.922920.8786-8.88047.85391.61420.26840.396-1.3814-0.22550.6711-0.6165-0.2421-1.38880.69350.08220.12930.33160.18940.4529-35.59940.743-126.584
1507.0849.3924-2.024420.1362-14.209717.8684-0.1369-0.115-0.84490.49080.5063-0.7027-0.9915-0.9383-0.36940.08850.03310.13210.35110.13850.4991-43.8842.929-121.165
1514.14876.9375-7.694211.6018-12.868214.27490.0095-0.4413-0.1606-0.315-0.532-0.28670.35940.77520.52250.1275-0.1632-0.0370.66240.170.8002-42.24933.41-119.141
15222.1654-7.242521.70742.3672-7.091121.32441.4354-0.7987-2.1761-0.43190.42940.70621.0878-0.745-1.86480.6271-0.2804-0.27670.46680.12110.5426-33.9928.196-121.729
1534.66081.0649-0.95492.4061-4.27537.8074-0.03450.6429-0.0499-0.5750.4690.26971.0524-0.5702-0.43450.1445-0.0918-0.0880.37620.11340.1696-33.23935.06-124.84
15415.2908-10.6345-7.922537.472616.43358.08650.23830.363-0.11920.8017-0.55620.85960.1916-0.37350.31790.24520.13490.08550.38020.21880.2666-37.19451.562-125.516
1554.7114-3.7004-3.49211.788-1.66674.7773-0.2028-0.17680.42440.47030.86960.3215-0.0342-0.2452-0.66680.20180.02170.11560.22980.060.3414-35.69747.38-116.672
1561.71411.6042-0.554233.0506-10.17923.1374-0.4714-0.95220.0790.85790.60750.3902-0.239-0.1535-0.13610.60250.54920.12790.76150.00210.1867-31.38439.658-109.231
15712.06874.98985.756524.4395-15.193816.6743-0.5915-0.60960.76771.7141-0.4133-0.2695-1.69580.07381.00480.4754-0.01510.00940.94240.3840.4806-26.0737.556-104.241
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1C1 - 43
2X-RAY DIFFRACTION2C44 - 63
3X-RAY DIFFRACTION3C64 - 89
4X-RAY DIFFRACTION4C90 - 109
5X-RAY DIFFRACTION5C110 - 157
6X-RAY DIFFRACTION6C158 - 188
7X-RAY DIFFRACTION7C189 - 209
8X-RAY DIFFRACTION8C210 - 260
9X-RAY DIFFRACTION9C261 - 284
10X-RAY DIFFRACTION10C285 - 335
11X-RAY DIFFRACTION11C336 - 364
12X-RAY DIFFRACTION12C365 - 378
13X-RAY DIFFRACTION13C379 - 414
14X-RAY DIFFRACTION14C415 - 433
15X-RAY DIFFRACTION15C434 - 455
16X-RAY DIFFRACTION16C456 - 471
17X-RAY DIFFRACTION17C472 - 485
18X-RAY DIFFRACTION18C486 - 529
19X-RAY DIFFRACTION19C530 - 563
20X-RAY DIFFRACTION20C564 - 586
21X-RAY DIFFRACTION21A0 - 5
22X-RAY DIFFRACTION22A6 - 43
23X-RAY DIFFRACTION23A44 - 69
24X-RAY DIFFRACTION24A70 - 104
25X-RAY DIFFRACTION25A105 - 116
26X-RAY DIFFRACTION26A117 - 160
27X-RAY DIFFRACTION27A161 - 188
28X-RAY DIFFRACTION28A189 - 209
29X-RAY DIFFRACTION29A210 - 261
30X-RAY DIFFRACTION30A262 - 282
31X-RAY DIFFRACTION31A283 - 326
32X-RAY DIFFRACTION32A327 - 341
33X-RAY DIFFRACTION33A342 - 363
34X-RAY DIFFRACTION34A364 - 397
35X-RAY DIFFRACTION35A398 - 434
36X-RAY DIFFRACTION36A435 - 462
37X-RAY DIFFRACTION37A463 - 490
38X-RAY DIFFRACTION38A491 - 529
39X-RAY DIFFRACTION39A530 - 555
40X-RAY DIFFRACTION40A556 - 586
41X-RAY DIFFRACTION41B-5 - 30
42X-RAY DIFFRACTION42B31 - 70
43X-RAY DIFFRACTION43B71 - 93
44X-RAY DIFFRACTION44B94 - 117
45X-RAY DIFFRACTION45B118 - 132
46X-RAY DIFFRACTION46B133 - 154
47X-RAY DIFFRACTION47B155 - 188
48X-RAY DIFFRACTION48B189 - 209
49X-RAY DIFFRACTION49B210 - 270
50X-RAY DIFFRACTION50B271 - 285
51X-RAY DIFFRACTION51B286 - 334
52X-RAY DIFFRACTION52B335 - 363
53X-RAY DIFFRACTION53B364 - 397
54X-RAY DIFFRACTION54B398 - 437
55X-RAY DIFFRACTION55B438 - 458
56X-RAY DIFFRACTION56B459 - 479
57X-RAY DIFFRACTION57B480 - 528
58X-RAY DIFFRACTION58B529 - 553
59X-RAY DIFFRACTION59B554 - 568
60X-RAY DIFFRACTION60B569 - 586
61X-RAY DIFFRACTION61D4 - 38
62X-RAY DIFFRACTION62D39 - 71
63X-RAY DIFFRACTION63D72 - 91
64X-RAY DIFFRACTION64D92 - 119
65X-RAY DIFFRACTION65D120 - 130
66X-RAY DIFFRACTION66D131 - 165
67X-RAY DIFFRACTION67D166 - 196
68X-RAY DIFFRACTION68D197 - 218
69X-RAY DIFFRACTION69D219 - 241
70X-RAY DIFFRACTION70D242 - 270
71X-RAY DIFFRACTION71D271 - 289
72X-RAY DIFFRACTION72D290 - 311
73X-RAY DIFFRACTION73D312 - 334
74X-RAY DIFFRACTION74D335 - 377
75X-RAY DIFFRACTION75D378 - 386
76X-RAY DIFFRACTION76D387 - 397
77X-RAY DIFFRACTION77D398 - 423
78X-RAY DIFFRACTION78D424 - 441
79X-RAY DIFFRACTION79D442 - 448
80X-RAY DIFFRACTION80D449 - 454
81X-RAY DIFFRACTION81E4 - 16
82X-RAY DIFFRACTION82E17 - 40
83X-RAY DIFFRACTION83E41 - 71
84X-RAY DIFFRACTION84E72 - 92
85X-RAY DIFFRACTION85E93 - 103
86X-RAY DIFFRACTION86E104 - 127
87X-RAY DIFFRACTION87E128 - 160
88X-RAY DIFFRACTION88E161 - 188
89X-RAY DIFFRACTION89E189 - 196
90X-RAY DIFFRACTION90E197 - 218
91X-RAY DIFFRACTION91E219 - 243
92X-RAY DIFFRACTION92E244 - 252
93X-RAY DIFFRACTION93E253 - 273
94X-RAY DIFFRACTION94E274 - 303
95X-RAY DIFFRACTION95E304 - 313
96X-RAY DIFFRACTION96E314 - 351
97X-RAY DIFFRACTION97E352 - 376
98X-RAY DIFFRACTION98E377 - 393
99X-RAY DIFFRACTION99E394 - 438
100X-RAY DIFFRACTION100E439 - 455
101X-RAY DIFFRACTION101F1 - 26
102X-RAY DIFFRACTION102F27 - 39
103X-RAY DIFFRACTION103F40 - 72
104X-RAY DIFFRACTION104F73 - 92
105X-RAY DIFFRACTION105F93 - 103
106X-RAY DIFFRACTION106F104 - 126
107X-RAY DIFFRACTION107F127 - 170
108X-RAY DIFFRACTION108F171 - 188
109X-RAY DIFFRACTION109F189 - 196
110X-RAY DIFFRACTION110F197 - 219
111X-RAY DIFFRACTION111F220 - 246
112X-RAY DIFFRACTION112F247 - 265
113X-RAY DIFFRACTION113F266 - 290
114X-RAY DIFFRACTION114F291 - 301
115X-RAY DIFFRACTION115F302 - 333
116X-RAY DIFFRACTION116F334 - 376
117X-RAY DIFFRACTION117F377 - 386
118X-RAY DIFFRACTION118F387 - 398
119X-RAY DIFFRACTION119F399 - 443
120X-RAY DIFFRACTION120F444 - 455
121X-RAY DIFFRACTION121G1 - 8
122X-RAY DIFFRACTION122G9 - 19
123X-RAY DIFFRACTION123G20 - 26
124X-RAY DIFFRACTION124G27 - 35
125X-RAY DIFFRACTION125G36 - 42
126X-RAY DIFFRACTION126G43 - 54
127X-RAY DIFFRACTION127G55 - 68
128X-RAY DIFFRACTION128G78 - 88
129X-RAY DIFFRACTION129G89 - 97
130X-RAY DIFFRACTION130G98 - 128
131X-RAY DIFFRACTION131G129 - 142
132X-RAY DIFFRACTION132G143 - 153
133X-RAY DIFFRACTION133G154 - 160
134X-RAY DIFFRACTION134G161 - 166
135X-RAY DIFFRACTION135G167 - 176
136X-RAY DIFFRACTION136G177 - 185
137X-RAY DIFFRACTION137G186 - 191
138X-RAY DIFFRACTION138G192 - 196
139X-RAY DIFFRACTION139G197 - 201
140X-RAY DIFFRACTION140G202 - 206
141X-RAY DIFFRACTION141H2 - 7
142X-RAY DIFFRACTION142H8 - 13
143X-RAY DIFFRACTION143H14 - 18
144X-RAY DIFFRACTION144H19 - 23
145X-RAY DIFFRACTION145H24 - 29
146X-RAY DIFFRACTION146H30 - 35
147X-RAY DIFFRACTION147H36 - 40
148X-RAY DIFFRACTION148H41 - 46
149X-RAY DIFFRACTION149H47 - 52
150X-RAY DIFFRACTION150H53 - 58
151X-RAY DIFFRACTION151H59 - 64
152X-RAY DIFFRACTION152H65 - 69
153X-RAY DIFFRACTION153H70 - 75
154X-RAY DIFFRACTION154H76 - 80
155X-RAY DIFFRACTION155H81 - 87
156X-RAY DIFFRACTION156H88 - 95
157X-RAY DIFFRACTION157H96 - 102

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