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- PDB-5gmz: Hepatitis B virus core protein Y132A mutant in complex with 4-met... -

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Basic information

Entry
Database: PDB / ID: 5gmz
TitleHepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine
ComponentsCore proteinCapsid
KeywordsVIRAL PROTEIN / HBV / capid assembly / HAP / core protein
Function / homology
Function and homology information


microtubule-dependent intracellular transport of viral material towards nucleus / T=4 icosahedral viral capsid / viral penetration into host nucleus / host cell cytoplasm / symbiont entry into host cell / structural molecule activity / DNA binding / RNA binding / identical protein binding
Similarity search - Function
Hepatitis B viral capsid (hbcag) fold / Viral capsid, core domain supefamily, Hepatitis B virus / Hepatitis core antigen / Viral capsid core domain supefamily, Hepatitis B virus / Hepatitis core antigen / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Chem-6XU / ISOPROPYL ALCOHOL / Capsid protein / Capsid protein
Similarity search - Component
Biological speciesHepatitis B virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsXu, Z.H. / Zhou, Z.
CitationJournal: J.Med.Chem. / Year: 2016
Title: Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
Authors: Qiu, Z. / Lin, X. / Zhou, M. / Liu, Y. / Zhu, W. / Chen, W. / Zhang, W. / Guo, L. / Liu, H. / Wu, G. / Huang, M. / Jiang, M. / Xu, Z. / Zhou, Z. / Qin, N. / Ren, S. / Qiu, H. / Zhong, S. / ...Authors: Qiu, Z. / Lin, X. / Zhou, M. / Liu, Y. / Zhu, W. / Chen, W. / Zhang, W. / Guo, L. / Liu, H. / Wu, G. / Huang, M. / Jiang, M. / Xu, Z. / Zhou, Z. / Qin, N. / Ren, S. / Qiu, H. / Zhong, S. / Zhang, Y. / Zhang, Y. / Wu, X. / Shi, L. / Shen, F. / Mao, Y. / Zhou, X. / Yang, W. / Wu, J.Z. / Yang, G. / Mayweg, A.V. / Shen, H.C. / Tang, G.
History
DepositionJul 18, 2016Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Aug 10, 2016Provider: repository / Type: Initial release
Revision 1.1Sep 7, 2016Group: Database references
Revision 1.2Nov 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 / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_oper_list / struct_ncs_dom_lim
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Core protein
B: Core protein
C: Core protein
D: Core protein
E: Core protein
F: Core protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,26427
Polymers104,9216
Non-polymers4,34221
Water13,403744
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area18910 Å2
ΔGint-89 kcal/mol
Surface area41200 Å2
Unit cell
Length a, b, c (Å)66.017, 67.215, 87.669
Angle α, β, γ (deg.)68.100, 68.430, 83.070
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resseq 1 or (resid 2 and (name...
21(chain B and (resseq 1 or (resid 2 and (name...
31(chain C and (resseq 1 or (resid 2 and (name...
41(chain D and (resseq 1 or (resid 2 and (name...
51(chain E and (resseq 1 or (resid 2 and (name...
61(chain F and (resseq 1 or (resid 2 and (name...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETMETMET(chain A and (resseq 1 or (resid 2 and (name...AA11
12ASPASPASPASP(chain A and (resseq 1 or (resid 2 and (name...AA22
13METMETLEULEU(chain A and (resseq 1 or (resid 2 and (name...AA1 - 1431 - 143
14METMETLEULEU(chain A and (resseq 1 or (resid 2 and (name...AA1 - 1431 - 143
15METMETLEULEU(chain A and (resseq 1 or (resid 2 and (name...AA1 - 1431 - 143
16METMETLEULEU(chain A and (resseq 1 or (resid 2 and (name...AA1 - 1431 - 143
17METMETLEULEU(chain A and (resseq 1 or (resid 2 and (name...AA1 - 1431 - 143
18METMETLEULEU(chain A and (resseq 1 or (resid 2 and (name...AA1 - 1431 - 143
21METMETMETMET(chain B and (resseq 1 or (resid 2 and (name...BB11
22ASPASPASPASP(chain B and (resseq 1 or (resid 2 and (name...BB22
23METMETGLNGLN(chain B and (resseq 1 or (resid 2 and (name...BB1 - 1551 - 155
24METMETGLNGLN(chain B and (resseq 1 or (resid 2 and (name...BB1 - 1551 - 155
25METMETGLNGLN(chain B and (resseq 1 or (resid 2 and (name...BB1 - 1551 - 155
26METMETGLNGLN(chain B and (resseq 1 or (resid 2 and (name...BB1 - 1551 - 155
27METMETGLNGLN(chain B and (resseq 1 or (resid 2 and (name...BB1 - 1551 - 155
28METMETGLNGLN(chain B and (resseq 1 or (resid 2 and (name...BB1 - 1551 - 155
31METMETMETMET(chain C and (resseq 1 or (resid 2 and (name...CC11
32ASPASPASPASP(chain C and (resseq 1 or (resid 2 and (name...CC22
33METMETLEULEU(chain C and (resseq 1 or (resid 2 and (name...CC1 - 1431 - 143
34METMETLEULEU(chain C and (resseq 1 or (resid 2 and (name...CC1 - 1431 - 143
35METMETLEULEU(chain C and (resseq 1 or (resid 2 and (name...CC1 - 1431 - 143
36METMETLEULEU(chain C and (resseq 1 or (resid 2 and (name...CC1 - 1431 - 143
37METMETLEULEU(chain C and (resseq 1 or (resid 2 and (name...CC1 - 1431 - 143
38METMETLEULEU(chain C and (resseq 1 or (resid 2 and (name...CC1 - 1431 - 143
41METMETMETMET(chain D and (resseq 1 or (resid 2 and (name...DD11
42ASPASPASPASP(chain D and (resseq 1 or (resid 2 and (name...DD22
43METMETGLNGLN(chain D and (resseq 1 or (resid 2 and (name...DD1 - 1551 - 155
44METMETGLNGLN(chain D and (resseq 1 or (resid 2 and (name...DD1 - 1551 - 155
45METMETGLNGLN(chain D and (resseq 1 or (resid 2 and (name...DD1 - 1551 - 155
46METMETGLNGLN(chain D and (resseq 1 or (resid 2 and (name...DD1 - 1551 - 155
47METMETGLNGLN(chain D and (resseq 1 or (resid 2 and (name...DD1 - 1551 - 155
48METMETGLNGLN(chain D and (resseq 1 or (resid 2 and (name...DD1 - 1551 - 155
51METMETMETMET(chain E and (resseq 1 or (resid 2 and (name...EE11
52ASPASPASPASP(chain E and (resseq 1 or (resid 2 and (name...EE22
53METMETLEULEU(chain E and (resseq 1 or (resid 2 and (name...EE1 - 1431 - 143
54METMETLEULEU(chain E and (resseq 1 or (resid 2 and (name...EE1 - 1431 - 143
55METMETLEULEU(chain E and (resseq 1 or (resid 2 and (name...EE1 - 1431 - 143
56METMETLEULEU(chain E and (resseq 1 or (resid 2 and (name...EE1 - 1431 - 143
57METMETLEULEU(chain E and (resseq 1 or (resid 2 and (name...EE1 - 1431 - 143
58METMETLEULEU(chain E and (resseq 1 or (resid 2 and (name...EE1 - 1431 - 143
61METMETMETMET(chain F and (resseq 1 or (resid 2 and (name...FF11
62ASPASPASPASP(chain F and (resseq 1 or (resid 2 and (name...FF22
63METMETGLNGLN(chain F and (resseq 1 or (resid 2 and (name...FF1 - 1551 - 155
64METMETGLNGLN(chain F and (resseq 1 or (resid 2 and (name...FF1 - 1551 - 155
65METMETGLNGLN(chain F and (resseq 1 or (resid 2 and (name...FF1 - 1551 - 155
66METMETGLNGLN(chain F and (resseq 1 or (resid 2 and (name...FF1 - 1551 - 155
67METMETGLNGLN(chain F and (resseq 1 or (resid 2 and (name...FF1 - 1551 - 155
68METMETGLNGLN(chain F and (resseq 1 or (resid 2 and (name...FF1 - 1551 - 155

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Components

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein
Core protein / Capsid


Mass: 17486.916 Da / Num. of mol.: 6 / Fragment: UNP residues 1-149 / Mutation: Y132A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Hepatitis B virus / Gene: C / Production host: Escherichia coli (E. coli) / References: UniProt: L7R9I1, UniProt: P03147*PLUS

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Non-polymers , 5 types, 765 molecules

#2: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL / Isopropyl alcohol


Mass: 60.095 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#3: Chemical
ChemComp-6XU / (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid


Mass: 494.487 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C22H21F3N4O4S
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 744 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.2 Å3/Da / Density % sol: 61.55 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.6
Details: 100 mM citrate, 21%(v/v) isopropanol, 1% (w/v) PEG 10000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.9793 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 7, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 1.7→50 Å / Num. obs: 137833 / % possible obs: 96.4 % / Redundancy: 4.1 % / Biso Wilson estimate: 25.44 Å2 / Rmerge(I) obs: 0.047 / Rpim(I) all: 0.027 / Rrim(I) all: 0.055 / Χ2: 1.096 / Net I/av σ(I): 24.96 / Net I/σ(I): 10.9 / Num. measured all: 565211
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allRrim(I) allΧ2% possible all
1.7-1.7341.00168360.6460.5761.1571.11595.2
1.73-1.7640.86967920.7320.4961.0011.14395.2
1.76-1.794.10.74268280.7980.4230.8551.13295.8
1.79-1.834.10.66468490.8560.3780.7651.17495.5
1.83-1.874.10.46268220.910.2630.5321.19595.7
1.87-1.914.10.40468540.9250.2290.4651.21695.9
1.91-1.964.10.33668670.9410.190.3871.23195.9
1.96-2.024.10.27668580.9520.1560.3171.25796.1
2.02-2.074.10.20768260.9740.1170.2381.21696.4
2.07-2.144.10.17469450.9810.0980.21.51796.6
2.14-2.224.10.1368880.9910.0730.151.22996.6
2.22-2.314.10.10169350.9940.0560.1151.19296.7
2.31-2.414.10.08369020.9950.0470.0961.15497.1
2.41-2.544.10.07169610.9960.040.0811.1597
2.54-2.74.10.05969240.9970.0330.0671.1397.3
2.7-2.914.10.04669310.9980.0260.0531.06996.9
2.91-3.24.10.03669300.9990.020.0410.95297
3.2-3.664.10.02668940.9990.0140.030.7496.2
3.66-4.614.20.02170640.9990.0110.0240.57799
4.61-504.20.02269270.9990.0120.0250.57997

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Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
SCALEPACKdata scaling
PDB_EXTRACT3.2data extraction
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4BMG

4bmg


Resolution: 1.7→33.308 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 23.87 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1963 3334 2.42 %
Rwork0.1736 134437 -
obs0.1742 137771 96.26 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 175.65 Å2 / Biso mean: 41.0333 Å2 / Biso min: 17.92 Å2
Refinement stepCycle: final / Resolution: 1.7→33.308 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6967 0 295 744 8006
Biso mean--36.07 48.44 -
Num. residues----877
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0117635
X-RAY DIFFRACTIONf_angle_d0.96410517
X-RAY DIFFRACTIONf_chiral_restr0.0491168
X-RAY DIFFRACTIONf_plane_restr0.0071327
X-RAY DIFFRACTIONf_dihedral_angle_d19.1664394
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A3248X-RAY DIFFRACTION9.063TORSIONAL
12B3248X-RAY DIFFRACTION9.063TORSIONAL
13C3248X-RAY DIFFRACTION9.063TORSIONAL
14D3248X-RAY DIFFRACTION9.063TORSIONAL
15E3248X-RAY DIFFRACTION9.063TORSIONAL
16F3248X-RAY DIFFRACTION9.063TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 24

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.6997-1.72390.31661240.31355351547592
1.7239-1.74970.36511440.29615473561795
1.7497-1.7770.26711410.2845570571196
1.777-1.80610.33411210.27675570569195
1.8061-1.83730.28961470.25815549569695
1.8373-1.87070.30591370.23425576571396
1.8707-1.90670.27981360.21465553568996
1.9067-1.94560.21881410.21685566570796
1.9456-1.98790.20581430.21185602574596
1.9879-2.03410.25941380.19715625576396
2.0341-2.0850.241300.19015592572296
2.085-2.14130.2711310.19785622575397
2.1413-2.20430.23261540.17855654580897
2.2043-2.27550.17251480.17445607575597
2.2755-2.35680.18721320.16125612574497
2.3568-2.45110.17791480.16855677582597
2.4511-2.56260.19131370.17755599573697
2.5626-2.69770.20581420.17245691583397
2.6977-2.86660.21141410.17735648578997
2.8666-3.08780.20541390.17815596573597
3.0878-3.39830.18321420.16995651579396
3.3983-3.88930.17591370.15085645578298
3.8893-4.89770.13841390.13245794593399
4.8977-33.31450.17531420.165614575697
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.00250.00730.00380.0130.00280.0369-0.2276-0.2867-0.1563-0.05310.2702-0.05160.29260.39340.00010.27960.0038-0.01810.3917-0.06880.2616-29.854-4.804119.4065
20.017-0.05780.00270.0441-0.02570.0632-0.23070.1303-0.26110.18470.18680.22330.28850.239100.35970.05110.02110.3531-0.0060.2677-41.3983-3.314229.5126
30.1403-0.01010.01980.06390.12510.12180.23960.17060.2179-0.1763-0.06880.1788-0.3416-0.2623-0.00020.3086-0.0510.04520.235-0.0170.2748-45.708410.623815.7358
40.896-0.2907-0.43870.09520.14460.21380.35050.2260.4719-0.15720.06870.1247-0.3213-0.11680.00370.5847-0.25040.14640.1211-0.10950.4444-32.571312.80148.2869
50.0888-0.0811-0.0750.2507-0.22090.30930.0094-0.1453-0.1322-0.06440.0642-0.0337-0.0786-0.0470.00660.2312-0.11190.03310.2359-0.03350.3208-45.7999-1.79259.9377
60.03740.00010.04720.0902-0.0710.02230.2378-0.29870.17110.2131-0.10320.34130.0893-0.0506-0.00010.3852-0.16130.06780.4226-0.06140.5591-58.3159-12.603215.8864
70.0888-0.0319-0.0110.0275-0.04760.0872-0.060.0258-0.0581-0.03470.0934-0.0040.08760.13180.00010.2808-0.04080.00580.257-0.05020.2561-40.37132.358422.2572
80.5172-0.2783-0.07760.3337-0.2130.3052-0.3749-0.46720.03920.42890.4213-0.1068-0.1390.16930.03390.30250.0149-0.02920.3036-0.04990.2522-36.03923.501534.5125
90.0187-0.00270.0450.0063-0.07990.0809-0.1872-0.17150.0370.10060.24420.2061-0.23-0.13-0.00020.39910.12110.01320.36770.00130.243-42.90454.330542.0111
100.0768-0.0451-0.07290.01820.03120.17040.12630.20560.269-0.21730.05690.0004-0.7206-0.26440.00240.3307-0.04170.06170.2888-0.00370.3209-38.16987.27082.578
110.0208-0.027-0.01060.01970.03220.05320.32240.0497-0.0548-0.1964-0.3650.118-0.1273-0.0362-0.00020.3090.02310.01030.3165-0.01310.2651-37.5424-3.3534-8.5315
120.0274-0.0185-0.02680.04240.0510.06530.0008-0.1928-0.11990.0770.1547-0.0370.42810.33880.00020.1919-0.01080.00130.325-0.01090.2498-26.6133-11.59865.2462
130.4171-0.1509-0.3020.8331-0.04340.2288-0.0973-0.3388-0.01210.27630.2425-0.33270.06870.02550.09420.0023-0.2954-0.08750.6281-0.23690.3831-23.1763-1.370315.167
140.2135-0.0639-0.2080.0145-0.07770.5003-0.11230.1738-0.0899-0.04960.15690.05110.0839-0.06740.00090.235-0.11680.0110.2824-0.03090.3366-44.6836-12.99716.6944
150.0198-0.05280.01880.14090.05730.14950.05790.14030.0390.052-0.0133-0.01580.0489-0.0573-00.2243-0.02520.01640.2964-0.02140.262-32.661-4.1015-0.7815
160.2346-0.28640.30930.2163-0.23820.3510.38420.20920.0512-0.3402-0.355-0.22540.16370.1523-0.01990.2850.03980.02710.29270.02280.2467-30.2194-0.9564-15.9019
170.13980.0069-0.00060.6095-0.17440.4457-0.02990.0572-0.37410.1331-0.42420.13970.1349-0.2182-0.24310.4549-0.14640.3280.35910.02540.6474-22.214.785-1.303
18-0.0024-0.0084-0.0060.012-0.00510.013-0.0974-0.1980.25640.0450.19520.3118-0.1403-0.1185-0.00050.2844-0.0499-0.00050.32010.02510.2754-14.5514-26.596315.0616
190.0065-0.01060.00840.011-0.0130.0039-0.1366-0.18970.10320.31380.1257-0.0818-0.40360.0391-0.00040.2466-0.05240.00720.23160.0140.3368-10.6063-21.333810.6092
200.009-0.0142-0.00320.0180.01020.0150.1267-0.11170.0165-0.0979-0.1768-0.2179-0.184-0.120500.2344-0.0239-0.02530.30630.04310.2848-20.8794-21.27135.0138
210.01470.0051-0.01740.0128-0.02730.03230.18170.0442-0.0126-0.0759-0.1161-0.03350.0582-0.212600.2477-0.0396-0.03050.2217-0.01970.2566-20.314-26.6755-4.3546
220.06250.0331-0.01650.0516-0.00690.0350.29180.293-0.1623-0.3903-0.2692-0.07310.51950.4891-00.35780.06560.02850.37180.04430.2835-4.8354-35.1292-4.6844
230.2166-0.1666-0.34270.14640.23940.484-0.0838-0.0468-0.0081-0.1863-0.1179-0.08240.24690.2214-0.00490.228-0.0798-0.01780.25410.02790.2633-8.0246-39.41215.4041
240.04670.0267-0.05450.058-0.11170.276-0.3350.29070.1249-0.2194-0.09210.07240.4517-0.5913-0.5018-0.0261-0.9359-0.05860.48150.08020.5604-28.2143-46.05790.9283
250.1028-0.06470.12970.0141-0.06270.1060.10720.0429-0.0856-0.0552-0.0785-0.02360.11450.0312-0.00010.2345-0.0166-0.00220.2760.03910.2589-12.179-28.19680.6212
260.6397-0.2695-0.30650.14340.14720.46760.1350.28770.1803-0.1949-0.2007-0.1248-0.397-0.12530.00250.2276-0.01710.01490.19540.03840.2759-16.5572-16.2564-3.3122
270.03810.01190.00820.089-0.07640.02140.24730.2658-0.0172-0.283-0.3182-0.1175-0.05530.07960.00020.33010.08680.01620.36080.01090.2619-20.1633-14.9112-12.6062
280.0233-0.06050.02160.0523-0.01720.0130.18430.3671-0.0256-0.3238-0.3426-0.1830.22560.483-0.00030.24930.0066-0.01250.32080.03290.28972.2818-40.148.7812
290.0567-0.0860.03150.063-0.02540.0248-0.21940.09360.0140.10320.1018-0.0040.36590.1283-0.00020.2683-0.02770.00920.28660.03930.2785-0.5774-49.041921.2766
300.116-0.03970.01480.0108-0.02930.0636-0.1531-0.249-0.04910.49540.16220.1422-0.3602-0.272100.3221-0.0229-0.03590.25060.00520.2466-9.9717-32.841326.2694
310.2638-0.3181-0.08770.5107-0.22050.3885-0.18440.0530.04140.34550.25540.1358-0.1053-0.15320.13920.0547-0.3675-0.07510.10210.04710.3155-13.2429-34.696714.7533
320.0466-0.01640.02230.0684-0.01730.0190.1386-0.0676-0.1968-0.3561-0.1318-0.26540.526-0.18490.00530.5647-0.263-0.03130.54330.04240.7401-22.5235-54.261115.1957
33-0.00520.0017-0.02650.0989-0.12110.0984-0.17670.07720.031-0.0410.2143-0.0182-0.07960.0215-0.00010.234-0.0477-0.03460.21980.01180.2417-3.1522-40.446920.6922
340.1712-0.24220.00990.1817-0.0529-0.0033-0.2378-0.11240.04090.26940.1828-0.07160.07010.16320.00160.26490.0326-0.01240.27960.00010.24377.4094-49.913728.296
350.5831-0.3706-0.85731.32550.11681.2526-0.24290.03990.38410.02640.1778-0.07580.0280.76050.07280.2545-0.195-0.13430.37720.04080.457.6581-31.570223.1009
360.0011-0.0027-0.01340.03270.01650.02740.17890.38810.2253-0.2977-0.2139-0.0465-0.0049-0.15040.00030.39550.15790.05820.37270.05340.3468-18.9742-19.804138.7652
370.0439-0.0121-0.03560.00610.00740.02270.1866-0.08650.172-0.2094-0.00380.13030.0196-0.37050.00130.36790.12280.02190.4090.02640.3329-15.607-30.698835.56
380.0176-0.0024-0.00870.0105-0.00110.01180.03810.0983-0.0071-0.13360.18610.1490.35150.0001-0.00010.42020.09230.02730.32470.00120.2641-15.4567-37.949543.484
390.0496-0.00610.04510.0370.00490.0239-0.4393-0.33760.02780.56960.26490.05290.0804-0.1281-0.00010.41740.1569-0.04610.3819-0.02990.2994-17.084-29.251758.7391
400.4346-0.5238-0.02830.4941-0.04940.4029-0.1653-0.16690.0620.39860.3636-0.03130.0213-0.1650.00010.36610.0873-0.0270.33220.01610.3886-26.5007-24.623853.7118
410.00050.0023-0.0032-0.001-0.00160.01670.1198-0.0549-0.22960.11120.08060.31760.26810.09190.00030.5812-0.0169-0.03610.49140.04180.7375-36.4785-41.859945.7349
420.0224-0.0286-0.04730.12530.03310.04570.01660.08610.1991-0.05310.03370.0226-0.0265-0.09250.00010.32880.0985-0.02190.3088-0.00430.3115-16.2617-29.143747.3851
430.0272-0.0722-0.08020.03870.08440.01440.046-0.03520.076-0.0978-0.0577-0.17640.21920.06880.00010.2890.06940.02260.27730.01670.2502-5.7909-35.623938.6951
440.0331-0.0009-0.00540.01760.03860.03370.0039-0.08270.10730.1356-0.0759-0.24990.48190.1919-0.00020.37120.11510.00110.32830.0060.2803-1.119-39.725844.0336
450.1041-0.1227-0.17320.0849-0.04720.2039-0.1961-0.206-0.02620.19470.2034-0.1020.1794-0.11230.00080.4170.1598-0.01040.3095-0.02640.2789-33.0143-12.182558.0704
460.03940.03440.05820.0920.18580.590.20810.51830.1833-0.429-0.3041-0.17620.3715-0.2377-0.01330.42960.18060.07060.31380.05540.3216-31.4497-9.974239.1439
470.3767-0.4740.22770.4426-0.06540.12890.29720.15630.1171-0.2457-0.0675-0.12730.0133-0.10880.01150.35170.0799-0.02740.34690.03230.3859-29.0207-21.058442.8868
480.00320.00270.0032-0.00570.00870.0007-0.11310.0778-0.193-0.1811-0.10990.1350.2333-0.1449-0.00040.6629-0.0297-0.05541.17610.13391.5164-47.2049-29.573244.5465
490.1275-0.0870.03990.0326-0.02110.03930.15030.018-0.05860.18760.0284-0.09210.0885-0.02200.34880.10860.01460.30070.0230.3278-32.8536-10.3950.397
500.08310.0032-0.15350.05490.06210.07380.11910.21870.0757-0.0414-0.0974-0.1428-0.2027-0.20540.00010.34460.0920.00310.2867-0.00710.2398-40.17351.32157.9725
510.00020.0095-0.0049-0.0037-0.0042-0.0064-0.0092-0.18960.0079-0.0298-0.03790.0461-0.14140.1027-0.00010.7633-0.0233-0.06940.73380.09410.5946-22.248825.196454.7478
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 12 )A1 - 12
2X-RAY DIFFRACTION2chain 'A' and (resid 13 through 26 )A13 - 26
3X-RAY DIFFRACTION3chain 'A' and (resid 27 through 43 )A27 - 43
4X-RAY DIFFRACTION4chain 'A' and (resid 44 through 49 )A44 - 49
5X-RAY DIFFRACTION5chain 'A' and (resid 50 through 75 )A50 - 75
6X-RAY DIFFRACTION6chain 'A' and (resid 76 through 92 )A76 - 92
7X-RAY DIFFRACTION7chain 'A' and (resid 93 through 110 )A93 - 110
8X-RAY DIFFRACTION8chain 'A' and (resid 111 through 126 )A111 - 126
9X-RAY DIFFRACTION9chain 'A' and (resid 127 through 143 )A127 - 143
10X-RAY DIFFRACTION10chain 'B' and (resid 1 through 12 )B1 - 12
11X-RAY DIFFRACTION11chain 'B' and (resid 13 through 26 )B13 - 26
12X-RAY DIFFRACTION12chain 'B' and (resid 27 through 42 )B27 - 42
13X-RAY DIFFRACTION13chain 'B' and (resid 43 through 49 )B43 - 49
14X-RAY DIFFRACTION14chain 'B' and (resid 50 through 92 )B50 - 92
15X-RAY DIFFRACTION15chain 'B' and (resid 93 through 110 )B93 - 110
16X-RAY DIFFRACTION16chain 'B' and (resid 111 through 137 )B111 - 137
17X-RAY DIFFRACTION17chain 'B' and (resid 138 through 155 )B138 - 155
18X-RAY DIFFRACTION18chain 'C' and (resid 1 through 6 )C1 - 6
19X-RAY DIFFRACTION19chain 'C' and (resid 7 through 12 )C7 - 12
20X-RAY DIFFRACTION20chain 'C' and (resid 13 through 18 )C13 - 18
21X-RAY DIFFRACTION21chain 'C' and (resid 19 through 26 )C19 - 26
22X-RAY DIFFRACTION22chain 'C' and (resid 27 through 42 )C27 - 42
23X-RAY DIFFRACTION23chain 'C' and (resid 43 through 75 )C43 - 75
24X-RAY DIFFRACTION24chain 'C' and (resid 76 through 92 )C76 - 92
25X-RAY DIFFRACTION25chain 'C' and (resid 93 through 110 )C93 - 110
26X-RAY DIFFRACTION26chain 'C' and (resid 111 through 127 )C111 - 127
27X-RAY DIFFRACTION27chain 'C' and (resid 128 through 143 )C128 - 143
28X-RAY DIFFRACTION28chain 'D' and (resid 1 through 12 )D1 - 12
29X-RAY DIFFRACTION29chain 'D' and (resid 13 through 26 )D13 - 26
30X-RAY DIFFRACTION30chain 'D' and (resid 27 through 42 )D27 - 42
31X-RAY DIFFRACTION31chain 'D' and (resid 43 through 75 )D43 - 75
32X-RAY DIFFRACTION32chain 'D' and (resid 76 through 92 )D76 - 92
33X-RAY DIFFRACTION33chain 'D' and (resid 93 through 110 )D93 - 110
34X-RAY DIFFRACTION34chain 'D' and (resid 111 through 137 )D111 - 137
35X-RAY DIFFRACTION35chain 'D' and (resid 138 through 155 )D138 - 155
36X-RAY DIFFRACTION36chain 'E' and (resid 1 through 12 )E1 - 12
37X-RAY DIFFRACTION37chain 'E' and (resid 13 through 18 )E13 - 18
38X-RAY DIFFRACTION38chain 'E' and (resid 19 through 26 )E19 - 26
39X-RAY DIFFRACTION39chain 'E' and (resid 27 through 42 )E27 - 42
40X-RAY DIFFRACTION40chain 'E' and (resid 43 through 75 )E43 - 75
41X-RAY DIFFRACTION41chain 'E' and (resid 76 through 92 )E76 - 92
42X-RAY DIFFRACTION42chain 'E' and (resid 93 through 110 )E93 - 110
43X-RAY DIFFRACTION43chain 'E' and (resid 111 through 132 )E111 - 132
44X-RAY DIFFRACTION44chain 'E' and (resid 133 through 143 )E133 - 143
45X-RAY DIFFRACTION45chain 'F' and (resid 1 through 26 )F1 - 26
46X-RAY DIFFRACTION46chain 'F' and (resid 27 through 42 )F27 - 42
47X-RAY DIFFRACTION47chain 'F' and (resid 43 through 76 )F43 - 76
48X-RAY DIFFRACTION48chain 'F' and (resid 77 through 92 )F77 - 92
49X-RAY DIFFRACTION49chain 'F' and (resid 93 through 110 )F93 - 110
50X-RAY DIFFRACTION50chain 'F' and (resid 111 through 142 )F111 - 142
51X-RAY DIFFRACTION51chain 'F' and (resid 143 through 155 )F143 - 155

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