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- PDB-6id2: Crystal structure of H7 hemagglutinin mutant H7-AVTL (P221T) from... -

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Basic information

Entry
Database: PDB / ID: 6id2
TitleCrystal structure of H7 hemagglutinin mutant H7-AVTL (P221T) from the influenza virus A/Anhui/1/2013 (H7N9)
Components
  • Hemagglutinin HA1 chain
  • Hemagglutinin HA2 chain
KeywordsVIRAL PROTEIN / influenza virus / H7N9 / hemagglutinin
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / apical plasma membrane / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane / metal ion binding
Similarity search - Function
Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B ...Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein / Ribbon / Alpha-Beta Complex / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.705 Å
AuthorsGao, G.F. / Xu, Y. / Qi, J.X.
CitationJournal: Cell Rep / Year: 2019
Title: Avian-to-Human Receptor-Binding Adaptation of Avian H7N9 Influenza Virus Hemagglutinin.
Authors: Xu, Y. / Peng, R. / Zhang, W. / Qi, J. / Song, H. / Liu, S. / Wang, H. / Wang, M. / Xiao, H. / Fu, L. / Fan, Z. / Bi, Y. / Yan, J. / Shi, Y. / Gao, G.F.
History
DepositionSep 8, 2018Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Nov 27, 2019Provider: repository / Type: Initial release
Revision 1.1Dec 4, 2019Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.pdbx_database_id_PubMed / _citation.title
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: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
I: Hemagglutinin HA1 chain
J: Hemagglutinin HA2 chain
K: Hemagglutinin HA1 chain
L: Hemagglutinin HA2 chain


Theoretical massNumber of molelcules
Total (without water)332,64012
Polymers332,64012
Non-polymers00
Water10,611589
1
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain


Theoretical massNumber of molelcules
Total (without water)166,3206
Polymers166,3206
Non-polymers00
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area29970 Å2
ΔGint-148 kcal/mol
Surface area56930 Å2
MethodPISA
2
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
I: Hemagglutinin HA1 chain
J: Hemagglutinin HA2 chain
K: Hemagglutinin HA1 chain
L: Hemagglutinin HA2 chain


Theoretical massNumber of molelcules
Total (without water)166,3206
Polymers166,3206
Non-polymers00
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area31020 Å2
ΔGint-146 kcal/mol
Surface area57030 Å2
MethodPISA
Unit cell
Length a, b, c (Å)165.187, 165.187, 191.251
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number143
Space group name H-MP3

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Components

#1: Protein
Hemagglutinin HA1 chain


Mass: 34997.547 Da / Num. of mol.: 6 / Mutation: P221T
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: R4NN21
#2: Protein
Hemagglutinin HA2 chain


Mass: 20442.463 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: R4NN21
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 589 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsSequence reference R4NN21_9INFA was used according to author's suggestion. Author stated ...Sequence reference R4NN21_9INFA was used according to author's suggestion. Author stated hemagglutinin used in this studay, which was derived from AH1-H7N9 virus, was identical with R4NN21_9INFA.

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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: 4.53 Å3/Da / Density % sol: 72.84 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop
Details: 0.1M HEPES pH 7.0, 12% w/v Polyethylene glycol 3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.97892 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 15, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97892 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 159187 / % possible obs: 100 % / Redundancy: 5.4 % / Net I/σ(I): 10.8
Reflection shellResolution: 2.7→2.8 Å

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
HKL-3000data reduction
HKL-3000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4KOL
Resolution: 2.705→47.685 Å / SU ML: 0.43 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 33
RfactorNum. reflection% reflection
Rfree0.2902 7116 4.95 %
Rwork0.2636 --
obs0.2649 143780 90.17 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.705→47.685 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22389 0 0 589 22978
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00322833
X-RAY DIFFRACTIONf_angle_d0.59930852
X-RAY DIFFRACTIONf_dihedral_angle_d16.8338520
X-RAY DIFFRACTIONf_chiral_restr0.0493318
X-RAY DIFFRACTIONf_plane_restr0.0034089
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.705-2.73570.4241070.37511877X-RAY DIFFRACTION37
2.7357-2.76790.39861020.3622077X-RAY DIFFRACTION41
2.7679-2.80170.41131260.35622312X-RAY DIFFRACTION46
2.8017-2.83710.39561240.32992578X-RAY DIFFRACTION51
2.8371-2.87450.40341470.31683109X-RAY DIFFRACTION61
2.8745-2.91380.37891900.33064135X-RAY DIFFRACTION81
2.9138-2.95540.3492380.32714667X-RAY DIFFRACTION93
2.9554-2.99960.35492890.32814963X-RAY DIFFRACTION98
2.9996-3.04640.37782490.32135023X-RAY DIFFRACTION100
3.0464-3.09640.3632700.31965005X-RAY DIFFRACTION100
3.0964-3.14970.34032640.31735066X-RAY DIFFRACTION100
3.1497-3.2070.33962200.32425143X-RAY DIFFRACTION100
3.207-3.26870.33963260.31774922X-RAY DIFFRACTION100
3.2687-3.33540.3682820.30545049X-RAY DIFFRACTION100
3.3354-3.40790.35422700.29835104X-RAY DIFFRACTION100
3.4079-3.48710.32472760.29034961X-RAY DIFFRACTION100
3.4871-3.57430.29863240.27555024X-RAY DIFFRACTION100
3.5743-3.67090.28092820.26725106X-RAY DIFFRACTION100
3.6709-3.77890.28682280.27035013X-RAY DIFFRACTION100
3.7789-3.90080.29762200.25135081X-RAY DIFFRACTION100
3.9008-4.04020.25942280.25215090X-RAY DIFFRACTION100
4.0402-4.20180.25752570.23325077X-RAY DIFFRACTION100
4.2018-4.39290.2372480.21565023X-RAY DIFFRACTION100
4.3929-4.62440.20852560.19565064X-RAY DIFFRACTION100
4.6244-4.91380.2342940.21525037X-RAY DIFFRACTION100
4.9138-5.29280.25222880.2235048X-RAY DIFFRACTION100
5.2928-5.82450.25932270.23715059X-RAY DIFFRACTION100
5.8245-6.66540.26143000.25445024X-RAY DIFFRACTION100
6.6654-8.39030.24852530.25225061X-RAY DIFFRACTION100
8.3903-47.69280.26092310.23394966X-RAY DIFFRACTION98
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.73730.05060.24990.4608-0.122.32430.1353-0.31750.05460.0992-0.10250.06630.246-0.2723-0.01730.3457-0.0781-0.00460.3492-0.0440.374740.0581174.9778-0.0726
21.1975-0.3876-0.40522.2149-0.53271.29310.05650.11140.2056-0.1001-0.08070.0626-0.056-0.1511-0.08140.2488-0.0248-0.00920.2506-0.02170.430239.8149183.1519-30.6605
30.956-0.2630.75631.3171-0.6112.0979-0.1753-0.31380.06320.4123-0.0374-0.11940.2684-0.5697-0.07580.3266-0.12530.03270.43-0.05770.410434.5286175.2591-1.203
42.1217-1.20460.79380.7769-0.03662.34830.5696-0.031-0.36150.199-0.08940.45740.621-0.58470.06260.4522-0.09960.04470.26430.02550.325644.4447174.927711.3983
50.75870.256-0.59650.8796-0.12114.38980.0946-0.5916-0.23360.5428-0.0760.00640.2504-0.14860.00520.4537-0.12840.05140.53510.03930.325251.6103173.634127.3723
60.9203-0.0765-0.44022.1312-0.80820.5607-0.1743-0.5631-00.2251-0.155-0.22040.4976-0.22810.10660.7682-0.21430.040.85120.14920.386743.2105173.871645.582
72.7164-0.3383-1.51332.15541.45334.6145-0.09740.22140.18710.47280.36040.39970.1501-0.1776-0.29450.33890.056-0.02050.3467-0.07170.367447.3019179.9837-2.4752
80.62260.3171-0.11180.7633-0.33821.30.469-0.6955-0.04130.5742-0.22560.1349-0.3531-0.03570.20350.866-0.31310.08970.83930.2429-0.126248.7467180.725747.0317
90.26420.06440.03290.5077-0.62831.75690.2243-0.29270.21120.36480.01450.3007-0.3646-0.1713-0.05060.48020.03320.06090.4158-0.040.357145.6534209.79158.2832
101.39570.4864-0.64452.3476-0.77463.18940.0976-0.4340.25740.1926-0.1670.2279-0.50020.2322-0.050.29990.0064-0.03110.27050.0590.312157.7503210.0156-9.4448
111.15250.2228-0.14721.4593-0.13191.69690.22480.3310.09340.0512-0.1641-0.1355-0.07420.4226-0.05010.21190.0840.02760.33580.03310.347754.4432215.2421-32.8008
121.23930.07680.79041.43660.29762.6539-0.1334-0.11340.157-0.16280.0602-0.2661-0.20330.16890.02310.23610.10950.04640.1481-0.03130.356259.1879207.6578-27.7058
131.1770.66850.66760.37860.31911.74360.45530.0414-0.49360.1398-0.0887-0.24570.4332-0.20110.03680.2730.0509-0.04450.2250.01380.320657.8176198.8325-29.4258
142.0750.11920.25970.67970.24341.75240.1414-0.0761-0.18370.124-0.2026-0.09450.03920.17980.00590.30560.029-0.02050.16990.02590.312957.0631206.4724-24.5791
152.29180.5517-1.00491.2673-0.6621.6396-0.1243-0.43810.02940.4229-0.06470.3432-0.46490.1168-0.09560.52470.0794-0.00260.3011-0.02240.344751.9253215.06821.1087
162.25410.5001-1.57810.6532-0.69251.31850.1354-0.17540.33160.50910.340.3151-0.54340.11180.07340.46490.09790.02810.3529-0.0790.203546.5706206.038613.1446
171.09520.3575-1.19671.4737-1.13434.64870.0027-0.6059-0.07590.2514-0.22430.2943-0.5103-0.0188-0.12960.457-0.05450.07780.5465-0.00610.384541.8099199.68828.8051
180.46990.0203-0.22440.11720.4021.78920.0501-0.4251-0.03820.7225-0.28360.1983-0.7655-0.1484-0.14421.2417-0.18380.29390.9491-0.20770.461146.1328205.147349.9598
190.8247-0.5179-1.71490.33321.07443.56540.3073-0.16450.32780.15210.2373-0.2071-0.2860.209-0.29761.1192-0.22570.07560.8617-0.05580.75756.4515206.876919.6804
202.3748-0.18351.33252.09650.64173.64070.07970.20730.2059-0.1112-0.2210.3656-0.2856-0.0195-0.02920.38310.02540.0110.52350.02480.359649.3039201.9088-1.4648
210.5013-0.292-0.14580.62240.47582.61610.2924-0.37930.21320.4738-0.0650.05350.03840.15430.03580.5426-0.18610.11220.5886-0.02980.244849.9817193.786533.6163
220.0720.14130.15340.25820.29510.32930.108-0.22660.22120.36730.1231-0.0181-0.20740.2136-0.03951.4467-0.29690.36771.4734-0.29290.393346.9286202.944367.4086
230.2108-0.33850.66010.5432-1.03395.04060.25760.08-0.1350.22780.1394-0.18770.36950.1676-0.05741.6238-0.4956-0.06811.6703-0.32620.620657.5559204.798469.2562
241.40520.33930.98221.55511.69432.12880.0794-0.2394-0.06520.36930.1054-0.14650.1010.234-0.00041.37780.0114-0.06331.5315-0.15430.275352.495196.340878.919
250.06730.2117-0.33770.526-0.32222.25730.1868-0.4163-0.03610.3238-0.0054-0.30110.01560.4894-0.03690.4731-0.0909-0.03550.6119-0.0010.376975.8106189.636817.2362
260.69660.2523-0.49880.6227-0.2941.1991-0.0004-0.1403-0.2234-0.15930.0313-0.05480.32160.0375-0.07290.27380.05110.06920.22560.03370.449276.0302180.6583-19.5671
271.21790.62250.00012.2985-0.54211.3559-0.05920.1007-0.14220.00750.06380.09030.1736-0.13990.0070.2118-0.02950.01490.23460.02110.383165.9633181.0223-29.7081
281.30640.29040.54751.54751.48231.4822-0.0677-0.4263-0.17820.3994-0.2214-0.09810.3635-0.0071-0.07990.43240.04560.03990.39610.1750.394977.7946180.1559-0.2237
290.2706-0.2276-0.18820.37850.72693.77280.247-0.60980.09510.377-0.1162-0.22070.03320.4610.02650.4337-0.16020.00250.57270.07040.317571.0987191.89321.0423
300.5741-0.10080.91370.0869-0.14571.4584-0.0631-0.53560.47980.9679-0.0672-0.24060.00550.55370.36841.0503-0.291-0.18441.36230.03520.561274.5774191.297455.5047
310.81370.13051.4040.980.72.69610.2271-0.51150.13650.1573-0.4135-0.32820.11850.690.11280.8141-0.2051-0.03990.98030.11790.468871.0509181.94342.6761
320.003-0.00050.01140.00550.01160.06060.13090.2524-0.56840.11870.12630.06890.76570.1079-0.41031.55420.2248-0.15831.00620.09110.71668.7024179.05718.5956
332.8128-0.3194-0.25753.4915-2.13944.32760.37880.059-0.26640.0188-0.43350.31820.5635-0.0488-0.26460.61440.01240.03240.43310.10520.403767.4876189.0695-1.9208
340.29470.01310.49450.2586-0.74613.68140.2651-0.3790.12510.2884-0.09170.0499-0.0029-0.0341-0.02320.5701-0.16450.00970.50940.01150.200860.7657190.880528.5984
350.2148-0.4538-0.12871.09030.0320.6232-0.125-0.52890.08650.48790.2741-0.19850.09030.4490.14411.3229-0.2502-0.23811.48740.02020.361468.2945185.907467.2665
360.4896-0.3746-1.86890.28381.42727.2948-0.0647-0.2161-0.14480.05550.14760.1980.1678-0.2532-0.03331.3886-0.2338-0.23621.65330.36830.739767.2978175.830768.1303
370.60430.2423-0.05770.5851-0.38210.71080.0203-0.0724-0.01270.16210.0720.05740.0457-0.08690.05481.7218-0.06230.01331.72170.28530.245562.6474183.748378.4288
380.6235-0.22050.21790.49040.29543.54930.15410.10980.12240.093-0.02970.1063-0.8129-0.3384-0.03810.3741-0.0161-0.08230.27880.0120.342634.2324158.0726-46.3291
390.20790.0281-0.27890.33640.01610.34460.17180.13960.0572-0.32530.05-0.0892-0.01471.1442-0.07510.7194-0.10460.10281.04380.07190.357348.3539154.0938-94.3164
401.5922-0.6881.20551.9297-0.2520.98220.0610.6215-0.1043-0.5922-0.0342-0.06010.24650.6138-0.08320.92810.06330.12111.10120.07150.389841.5677145.5751-115.9802
411.3621-0.52370.19690.3545-0.17260.08520.140.3892-0.84330.09780.10260.3310.56970.61140.0340.84870.13380.06711.0281-0.09610.593145.1057138.962-107.7293
421.0612-0.504-0.96260.23350.44850.8772-0.03050.4076-0.0207-0.3386-0.2401-0.3918-0.11570.8686-0.12370.4375-0.19010.06520.82550.16020.352843.4032153.9583-78.2839
430.3010.29640.03980.78690.16280.26350.1215-0.0562-0.10550.0926-0.14320.047-0.0756-0.0015-0.59660.3751-0.3487-0.0109-0.07560.2460.196633.6732157.8867-55.4813
441.14080.6239-0.06211.68750.24852.35920.0238-0.08570.2716-0.0953-0.0547-0.0711-0.2688-0.06090.02460.2656-0.1573-0.03410.2403-0.04980.469738.2115158.781-37.4612
450.95880.07930.89310.97461.68125.5944-0.15820.01550.1219-0.1928-0.09960.026-0.22920.38750.15030.2182-0.0642-0.03530.290.0270.418544.1636151.2229-39.132
460.04330.17090.3030.69121.21772.14450.2794-0.0528-0.17260.05210.24050.00170.09260.1399-0.18281.3109-0.04480.02441.28150.11080.669343.626143.5065-69.0899
471.75330.24061.05143.1273-2.00982.13330.59340.4796-0.0941-0.24840.0132-0.0987-0.1638-0.0619-0.40240.83290.1158-0.0440.86010.0380.329235.6014149.319-89.7631
480.2673-0.23890.90890.45880.24984.21080.17810.1306-0.0938-0.11750.1382-0.02380.4829-0.0456-0.13340.2939-0.0504-0.05010.22980.02880.231630.2603147.5861-58.2983
492.28411.4340.06371.3998-0.69993.9190.1207-0.34960.1673-0.0496-0.1441-0.2033-0.26610.3340.10180.4190.0026-0.10820.27-0.04970.336241.2126149.5223-21.0308
505.7246-1.0896-0.92824.45470.26314.02720.4389-0.7111-0.651.3009-0.1357-0.68560.035-0.0426-0.28970.5811-0.1247-0.06970.40530.05360.388840.062144.2971-11.3387
510.513-0.17970.15910.6158-0.35921.34630.0313-0.20150.0102-0.06110.06870.02690.25560.27280.26710.1470.077-0.02040.19710.04820.300337.6106127.9657-45.7243
521.57380.81410.41972.17040.80393.19570.29990.3454-0.2471-0.4840.0137-0.09460.5651-0.27570.41140.710.1434-0.04860.4061-0.11590.314226.9391115.7109-75.841
530.63170.22350.06410.20670.33470.8082-0.22870.28290.0229-0.77460.2140.23180.8122-0.2005-0.11411.0467-0.125-0.17070.6952-0.17750.522519.3979119.1612-101.911
541.1464-0.3833-0.90230.16140.47631.7315-0.16190.51-0.3721-0.04140.02680.08840.8368-0.2777-0.25691.5737-0.2011-0.21690.9814-0.21050.492521.3336114.084-115.2891
550.50160.29850.22330.72520.62650.56890.32331.0764-0.392-0.7341-0.14180.43980.2598-0.4213-0.10621.3435-0.149-0.46921.30910.07540.511211.8956125.9615-116.2188
561.75291.5156-0.26591.45430.15921.0579-0.03630.3729-0.0696-0.58120.46370.34130.58110.4203-0.36181.51720.1342-0.03371.1898-0.04110.564825.05128.2984-126.8783
571.07940.3421-0.03921.61190.28071.4060.10280.53050.0748-0.47660.12030.18230.5478-0.0441-0.29340.997-0.0978-0.19760.91770.03640.573718.0436129.9565-112.7753
580.79950.53960.82880.89110.56921.3380.17240.3077-0.3555-0.124-0.10410.07781.0194-0.2178-0.00360.7403-0.0630.0090.4965-0.11620.408923.6809119.8802-81.8181
591.5099-0.56060.0370.8662-0.5731.3491-0.08830.37320.1325-0.327-0.0803-0.12980.1693-0.0503-0.7110.04190.2850.02320.1132-0.05910.272335.1433128.292-58.9332
602.289-1.3360.95791.91571.32823.52590.2285-0.11540.03170.1396-0.0839-0.23540.41460.0411-0.28870.24870.0830.02660.19940.06830.332236.2137125.0482-36.6841
611.03-0.92611.53251.7394-1.87967.5298-0.3065-0.21710.0679-0.05270.0881-0.12680.1786-0.51010.14610.2138-0.0713-0.03170.2898-0.03410.412926.6237123.5507-37.9901
620.1545-0.38970.70521.0208-1.79313.21880.0612-0.2562-0.37310.13710.29120.43460.251-0.6033-0.32831.37630.1423-0.19680.9440.00190.671719.0348126.0992-67.8447
630.6259-0.1347-0.070.7161-0.97432.546-0.01050.1924-0.0091-0.24980.03820.07520.149-0.30120.13890.2745-0.0530.02070.2684-0.00230.302329.1601134.6587-65.5117
641.5111-0.6527-0.52592.90322.00751.69860.03650.0468-0.32240.7039-0.20740.09950.30620.4716-0.37360.3231-0.0242-0.17810.28920.16470.340828.8618128.6271-19.7562
651.94850.26682.20820.49011.02397.63570.20490.475-0.69990.2467-0.23480.47390.1803-0.294-0.01820.3410.02660.10280.60050.1240.529919.0378127.688-18.0899
665.9071-2.70021.68581.661-0.84942.0427-0.1634-0.59890.43390.51360.35630.08040.0504-0.0321-0.14480.73720.01010.24920.554-0.09010.154926.2946133.6841-8.4022
671.0804-0.11030.42191.5036-0.52821.51770.0524-0.04440.0259-0.28880.18620.34370.02870.04230.43860.1311-0.02970.0750.2213-0.01210.35439.6449140.3959-44.8392
680.61-0.09630.09160.7422-0.34470.87260.11110.39480.1037-0.48120.04820.0841-0.5441-0.423-0.02480.75430.0758-0.14550.83120.1740.43026.4537156.9839-103.0378
690.7553-0.1861-0.33590.3115-0.49991.4319-0.06290.35590.3319-0.52140.1460.3711-0.5554-0.4605-0.13211.15530.0407-0.05150.83470.16180.374816.1701157.2417-115.1965
703.24461.54540.79681.56190.43820.30180.08270.597-0.1969-0.27280.1341-0.44170.0410.1502-0.08221.0452-0.0320.07160.80830.02830.556420.7078149.8282-117.8221
710.7484-0.87130.12611.2951-0.56380.65320.12240.49510.2563-0.7838-0.3808-0.1779-0.3898-0.0430.19570.71290.0033-0.03750.91990.1440.441215.4692154.7633-112.309
720.2543-0.2791-0.01041.094-0.51761.1434-0.12470.0426-0.0098-0.00930.13970.1481-0.3972-0.48770.12070.5050.0748-0.13390.56120.1040.30217.4615154.5308-81.6298
730.0733-0.02320.07080.17990.11190.6097-0.112-0.0360.1528-0.2477-0.03980.1139-0.0947-0.0891-0.4517-0.0097-0.1858-0.11010.2554-0.0240.38810.4846141.7166-58.1932
741.09710.31490.26070.3982-0.31940.5524-0.12320.2503-0.2536-0.0120.05950.19220.0444-0.237-0.29330.0550.12170.11980.50850.02250.6647.997143.7599-35.9889
750.798-0.0206-1.12532.01570.46247.0921-0.09620.0799-0.10020.0163-0.02770.314-1.1721-0.51740.03160.28870.0467-0.01680.29740.06760.471211.3649152.6352-37.9319
760.00080.0018-0.00810.0061-0.00070.04510.34880.26850.3650.01570.41920.1076-0.4974-0.1138-0.6961.70350.3022-0.08581.09040.27180.886116.1641156.2783-68.2282
772.82040.43761.16952.42230.52143.28040.50180.4773-0.1027-0.07710.0626-0.2685-0.14990.275-0.66850.8364-0.09-0.19060.6373-0.07730.474213.696146.5953-88.7987
780.3188-0.3239-0.47250.42810.2193.6596-0.12640.08760.0751-0.06890.1020.1253-0.080.48040.06220.2067-0.10190.00150.2182-0.00560.30420.382143.0256-53.5667
792.2604-0.86181.85591.06060.13152.5537-0.4472-0.21970.37130.19070.32550.2032-0.2693-0.7812-0.09560.47280.03490.13720.21630.05670.372812.8467149.9837-19.9177
800.69880.4150.01621.2421-0.18280.0383-0.17770.31680.0223-0.25220.2981-0.3307-0.22340.12580.13810.8654-0.2505-0.03930.4286-0.11250.525919.5107158.3951-18.7487
810.7722-0.4727-1.35411.6838-0.96954.7048-0.0724-0.5090.24930.3887-0.2058-0.2158-0.34980.56430.01480.8394-0.1499-0.180.6711-0.05160.192621.6092149.31-8.5813
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 122 )
2X-RAY DIFFRACTION2chain 'A' and (resid 123 through 246 )
3X-RAY DIFFRACTION3chain 'A' and (resid 247 through 275 )
4X-RAY DIFFRACTION4chain 'A' and (resid 276 through 295 )
5X-RAY DIFFRACTION5chain 'A' and (resid 296 through 316 )
6X-RAY DIFFRACTION6chain 'B' and (resid 328 through 381 )
7X-RAY DIFFRACTION7chain 'B' and (resid 382 through 395 )
8X-RAY DIFFRACTION8chain 'B' and (resid 396 through 490 )
9X-RAY DIFFRACTION9chain 'C' and (resid 3 through 94 )
10X-RAY DIFFRACTION10chain 'C' and (resid 95 through 112 )
11X-RAY DIFFRACTION11chain 'C' and (resid 113 through 154 )
12X-RAY DIFFRACTION12chain 'C' and (resid 155 through 186 )
13X-RAY DIFFRACTION13chain 'C' and (resid 187 through 211 )
14X-RAY DIFFRACTION14chain 'C' and (resid 212 through 246 )
15X-RAY DIFFRACTION15chain 'C' and (resid 247 through 275 )
16X-RAY DIFFRACTION16chain 'C' and (resid 276 through 295 )
17X-RAY DIFFRACTION17chain 'C' and (resid 296 through 316 )
18X-RAY DIFFRACTION18chain 'D' and (resid 328 through 376 )
19X-RAY DIFFRACTION19chain 'D' and (resid 377 through 381 )
20X-RAY DIFFRACTION20chain 'D' and (resid 382 through 395 )
21X-RAY DIFFRACTION21chain 'D' and (resid 396 through 453 )
22X-RAY DIFFRACTION22chain 'D' and (resid 454 through 474 )
23X-RAY DIFFRACTION23chain 'D' and (resid 475 through 483 )
24X-RAY DIFFRACTION24chain 'D' and (resid 484 through 490 )
25X-RAY DIFFRACTION25chain 'E' and (resid 3 through 66 )
26X-RAY DIFFRACTION26chain 'E' and (resid 67 through 143 )
27X-RAY DIFFRACTION27chain 'E' and (resid 144 through 246 )
28X-RAY DIFFRACTION28chain 'E' and (resid 247 through 275 )
29X-RAY DIFFRACTION29chain 'E' and (resid 276 through 316 )
30X-RAY DIFFRACTION30chain 'F' and (resid 328 through 352 )
31X-RAY DIFFRACTION31chain 'F' and (resid 353 through 376 )
32X-RAY DIFFRACTION32chain 'F' and (resid 377 through 381 )
33X-RAY DIFFRACTION33chain 'F' and (resid 382 through 395 )
34X-RAY DIFFRACTION34chain 'F' and (resid 396 through 446 )
35X-RAY DIFFRACTION35chain 'F' and (resid 447 through 474 )
36X-RAY DIFFRACTION36chain 'F' and (resid 475 through 483 )
37X-RAY DIFFRACTION37chain 'F' and (resid 484 through 490 )
38X-RAY DIFFRACTION38chain 'G' and (resid 1 through 31 )
39X-RAY DIFFRACTION39chain 'G' and (resid 32 through 89 )
40X-RAY DIFFRACTION40chain 'G' and (resid 90 through 228 )
41X-RAY DIFFRACTION41chain 'G' and (resid 229 through 259 )
42X-RAY DIFFRACTION42chain 'G' and (resid 260 through 299 )
43X-RAY DIFFRACTION43chain 'G' and (resid 300 through 316 )
44X-RAY DIFFRACTION44chain 'H' and (resid 328 through 342 )
45X-RAY DIFFRACTION45chain 'H' and (resid 343 through 376 )
46X-RAY DIFFRACTION46chain 'H' and (resid 377 through 381 )
47X-RAY DIFFRACTION47chain 'H' and (resid 382 through 395 )
48X-RAY DIFFRACTION48chain 'H' and (resid 396 through 447 )
49X-RAY DIFFRACTION49chain 'H' and (resid 448 through 479 )
50X-RAY DIFFRACTION50chain 'H' and (resid 480 through 490 )
51X-RAY DIFFRACTION51chain 'I' and (resid 1 through 31 )
52X-RAY DIFFRACTION52chain 'I' and (resid 32 through 47 )
53X-RAY DIFFRACTION53chain 'I' and (resid 48 through 122 )
54X-RAY DIFFRACTION54chain 'I' and (resid 123 through 143 )
55X-RAY DIFFRACTION55chain 'I' and (resid 144 through 175 )
56X-RAY DIFFRACTION56chain 'I' and (resid 176 through 192 )
57X-RAY DIFFRACTION57chain 'I' and (resid 193 through 246 )
58X-RAY DIFFRACTION58chain 'I' and (resid 247 through 295 )
59X-RAY DIFFRACTION59chain 'I' and (resid 296 through 316 )
60X-RAY DIFFRACTION60chain 'J' and (resid 328 through 342 )
61X-RAY DIFFRACTION61chain 'J' and (resid 343 through 376 )
62X-RAY DIFFRACTION62chain 'J' and (resid 377 through 381 )
63X-RAY DIFFRACTION63chain 'J' and (resid 382 through 446 )
64X-RAY DIFFRACTION64chain 'J' and (resid 447 through 474 )
65X-RAY DIFFRACTION65chain 'J' and (resid 475 through 483 )
66X-RAY DIFFRACTION66chain 'J' and (resid 484 through 490 )
67X-RAY DIFFRACTION67chain 'K' and (resid 1 through 31 )
68X-RAY DIFFRACTION68chain 'K' and (resid 32 through 154 )
69X-RAY DIFFRACTION69chain 'K' and (resid 155 through 185 )
70X-RAY DIFFRACTION70chain 'K' and (resid 186 through 211 )
71X-RAY DIFFRACTION71chain 'K' and (resid 212 through 246 )
72X-RAY DIFFRACTION72chain 'K' and (resid 247 through 295 )
73X-RAY DIFFRACTION73chain 'K' and (resid 296 through 316 )
74X-RAY DIFFRACTION74chain 'L' and (resid 328 through 342 )
75X-RAY DIFFRACTION75chain 'L' and (resid 343 through 376 )
76X-RAY DIFFRACTION76chain 'L' and (resid 377 through 381 )
77X-RAY DIFFRACTION77chain 'L' and (resid 382 through 395 )
78X-RAY DIFFRACTION78chain 'L' and (resid 396 through 453 )
79X-RAY DIFFRACTION79chain 'L' and (resid 454 through 474 )
80X-RAY DIFFRACTION80chain 'L' and (resid 475 through 483 )
81X-RAY DIFFRACTION81chain 'L' and (resid 484 through 490 )

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