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- PDB-5ibl: Human antibody 6639 in complex with influenza hemagglutinin H1 X-181 -

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Basic information

Entry
Database: PDB / ID: 5ibl
TitleHuman antibody 6639 in complex with influenza hemagglutinin H1 X-181
Components
  • (Hemagglutinin) x 2
  • 6639 Heavy Chain
  • 6639 Light Chain
KeywordsIMMUNE SYSTEM / Hemagglutinin / complex / antibody / vaccine
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
Similarity search - Function
Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / 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 ...Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / 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 / Immunoglobulins / Alpha-Beta Complex / Immunoglobulin-like / Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesInfluenza A virus
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.39 Å
AuthorsRaymond, D.D. / Harrison, S.C.
CitationJournal: Nat. Med. / Year: 2016
Title: Influenza immunization elicits antibodies specific for an egg-adapted vaccine strain.
Authors: Raymond, D.D. / Stewart, S.M. / Lee, J. / Ferdman, J. / Bajic, G. / Do, K.T. / Ernandes, M.J. / Suphaphiphat, P. / Settembre, E.C. / Dormitzer, P.R. / Del Giudice, G. / Finco, O. / Kang, T.H. ...Authors: Raymond, D.D. / Stewart, S.M. / Lee, J. / Ferdman, J. / Bajic, G. / Do, K.T. / Ernandes, M.J. / Suphaphiphat, P. / Settembre, E.C. / Dormitzer, P.R. / Del Giudice, G. / Finco, O. / Kang, T.H. / Ippolito, G.C. / Georgiou, G. / Kepler, T.B. / Haynes, B.F. / Moody, M.A. / Liao, H.X. / Schmidt, A.G. / Harrison, S.C.
History
DepositionFeb 22, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 9, 2016Provider: repository / Type: Initial release
Revision 1.1Nov 23, 2016Group: Database references
Revision 1.2Dec 14, 2016Group: Database references
Revision 1.3Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / pdbx_struct_assembly_gen / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.4Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _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
B: Hemagglutinin
C: 6639 Heavy Chain
D: 6639 Light Chain
E: Hemagglutinin
F: Hemagglutinin
H: 6639 Heavy Chain
L: 6639 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)210,68015
Polymers209,1328
Non-polymers1,5487
Water00
1
A: Hemagglutinin
B: Hemagglutinin
H: 6639 Heavy Chain
L: 6639 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)105,0086
Polymers104,5664
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: 6639 Heavy Chain
D: 6639 Light Chain
E: Hemagglutinin
F: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)105,6729
Polymers104,5664
Non-polymers1,1065
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)54.130, 104.720, 116.660
Angle α, β, γ (deg.)101.95, 95.33, 98.36
Int Tables number1
Space group name H-MP1

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Components

#1: Protein Hemagglutinin


Mass: 20133.242 Da / Num. of mol.: 2 / Fragment: UNP residues 345-520
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: C9EL84
#2: Protein Hemagglutinin


Mass: 36432.102 Da / Num. of mol.: 2 / Fragment: UNP residues 17-344
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Gene: HA / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: C9EL84
#3: Antibody 6639 Heavy Chain


Mass: 24664.660 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody 6639 Light Chain


Mass: 23335.873 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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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: 3.04 Å3/Da / Density % sol: 59.48 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / Details: 12% (w/v) PEG 8000, 10% (w/v) MPD and 25 mM KH2PO4

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Data collection

DiffractionMean temperature: 173.15 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.9792 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 15, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 3.39→44.81 Å / Num. obs: 32602 / % possible obs: 95.5 % / Redundancy: 1.9 % / Biso Wilson estimate: 125.71 Å2 / Rmerge(I) obs: 0.178 / Net I/σ(I): 4.3
Reflection shellResolution: 3.39→3.59 Å / Redundancy: 1.8 % / Rmerge(I) obs: 1.73 / Mean I/σ(I) obs: 0.48 / % possible all: 94

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Processing

Software
NameVersionClassification
BUSTER2.10.2refinement
XSCALEdata scaling
PHASERphasing
PDB_EXTRACT3.2data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5IBU

5ibu


Resolution: 3.39→44.81 Å / Cor.coef. Fo:Fc: 0.902 / Cor.coef. Fo:Fc free: 0.867 / Rfactor Rfree error: 0 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.533
RfactorNum. reflection% reflectionSelection details
Rfree0.257 1635 5.02 %RANDOM
Rwork0.214 ---
obs0.216 32597 95.4 %-
Displacement parametersBiso mean: 140.46 Å2
Baniso -1Baniso -2Baniso -3
1--3.097 Å2-14.1228 Å2-2.9614 Å2
2---6.6789 Å2-10.456 Å2
3---9.776 Å2
Refine analyzeLuzzati coordinate error obs: 0.56 Å
Refinement stepCycle: LAST / Resolution: 3.39→44.81 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13076 0 98 0 13174
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00813499HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.0318342HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d4582SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes317HARMONIC2
X-RAY DIFFRACTIONt_gen_planes1940HARMONIC5
X-RAY DIFFRACTIONt_it13499HARMONIC20
X-RAY DIFFRACTIONt_nbd
X-RAY DIFFRACTIONt_omega_torsion2.04
X-RAY DIFFRACTIONt_other_torsion21.22
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion1800SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact14864SEMIHARMONIC4
LS refinement shellResolution: 3.39→3.5 Å / Rfactor Rfree error: 0
RfactorNum. reflection% reflection
Rfree0.247 146 4.99 %
Rwork0.22 2779 -
obs-2925 90.42 %
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)
10.2726-0.1636-0.4820.2359-0.7443-0.4420.00720.0199-0.0001-0.04130.0106-0.04470.00080.0445-0.0178-0.08380.1165-0.08160.1014-0.06850-41.6216-27.0422-39.6118
20.76151.7796-4.58331.2361-2.0861-1.98640.00290.0287-0.1114-0.3164-0.0777-0.0548-0.1250.13630.07470.1530.3915-0.1384-0.24130.03280.1014-29.8398-30.2459-17.8292
30.3666-0.1327-1.0970.6067-1.1491-0.76750.00180.02820.0304-0.0136-0.01890.0049-0.00140.00150.0171-0.04660.24980.12740.19690.0820.1387-30.8688-53.38971.3523
4-0.90672.30261.02711.6062-1.5692-0.65780.0544-0.0949-0.1391-0.0551-0.00650.1791-0.0599-0.1507-0.0479-0.16780.26120.0015-0.3444-0.2376-0.0118-36.2516-41.5497-7.9388
50.14130.40761.76191.4047-0.19990.23720.00460.0292-0.0053-0.00510.02630.113-0.01030.0711-0.03090.17430.3971-0.28580.04760.17480.1381-41.6996-26.6476-19.3325
6-0.2047-0.24131.25320.4881-1.27611.5603-0.02140.1332-0.09710.0407-0.0432-0.0368-0.1339-0.04020.06460.08110.4032-0.16660.0591-0.1296-0.07-45.3615-11.5923-28.2806
70.11641.22870.50221.5084-1.5424-0.45780.008-0.0310.0228-0.04090.01470.0407-0.0253-0.0046-0.02260.0220.0435-0.0708-0.09890.26920.1683-39.546-8.4021-39.6547
8-0.0251-1.01781.56331.5329-2.5811-0.9225-0.01-0.02320.03890.00840.067-0.10660.06940.1026-0.05710.20860.1668-0.1159-0.09710.0027-0.006-54.54542.4502-40.3108
93.8786-2.32296.8713.644-3.59860.3791-0.07520.2010.16110.15730.18870.185-0.04990.0037-0.11350.05030.4063-0.15330.17170.164-0.015-41.8242-39.3084-23.3685
104.8935-0.71210.4944-0.3879-0.50395.32510.10820.398-0.1862-0.42150.0239-0.13790.0797-0.2138-0.13210.06790.13480.108-0.0558-0.0358-0.3247-16.3123-63.2828-16.4073
115.1945-4.13095.021-0.8351-1.11571.84160.05180.35650.1312-0.21360.0442-0.20290.0110.0718-0.0960.1365-0.03580.11280.2082-0.0627-0.1665-7.8321-68.5789-8.0733
126.2284-2.3262-0.70387.0236-1.40736.5846-0.08080.30870.5057-0.1066-0.3324-0.00830.0206-0.89860.4132-0.1943-0.08790.0854-0.1879-0.1902-0.1687-5.336-68.67260.5238
130.2663-0.7762-1.09755.93550.75835.3107-0.09740.04130.1496-0.25850.259-0.49720.18490.1584-0.1616-0.0368-0.19370.07510.0743-0.009-0.00610.3118-82.32254.9784
142.72.09850.13720.16870.36457.95540.0035-0.5120.64630.1364-0.284-0.2558-0.2729-0.13650.2805-0.0751-0.04140.123-0.191-0.01010.16581.8234-69.09039.7912
151.6063-0.4466-4.78472.62593.93414.4785-0.0555-0.26040.55420.4679-0.1105-0.25740.1389-0.2560.166-0.1648-0.2892-0.1823-0.0307-0.1310.1951-0.4088-70.603118.2004
160.85731.4569-0.9381-2.20315.75363.62530.0406-0.0958-0.0748-0.00360.02210.3214-0.0083-0.016-0.0627-0.0853-0.2032-0.03980.1805-0.0451-0.0725-13.462-82.721213.7619
175.8105-0.3302-1.25817.2394-1.69043.8870.028-0.22380.92980.13090.0191-0.1953-0.3165-0.5622-0.0471-0.0465-0.1442-0.0199-0.2298-0.1601-0.0379-0.8448-67.27617.8513
182.89480.566-0.36561.0565-0.9749-0.6251-0.09870.45680.2464-0.56070.33230.03510.0636-0.4142-0.23360.37420.2284-0.02190.24990.0032-0.1108-22.5447-54.4577-15.7171
193.80293.2793-3.24093.8728-1.55192.11950.0413-0.0712-0.1260.12470.13530.2403-0.1468-0.3271-0.1765-0.0481-0.0323-0.07160.47220.1151-0.1541-91.734215.9189-32.4914
204.09334.3075-1.14076.04912.34227.5494-0.0145-0.4394-0.44890.1330.1345-0.05160.22090.0355-0.12-0.2352-0.17980.19560.53010.1809-0.4289-82.877720.1241-25.4828
214.62370.58270.22441.8422-3.948-1.78210.0815-0.4753-0.10850.17610.06860.2053-0.1627-0.2789-0.1501-0.101-0.05260.31830.2280.1942-0.1459-89.502519.0374-22.4502
221.1363-0.68535.52384.2490.17642.8320.01460.0199-0.05890.0738-0.10040.0301-0.475-0.54910.0858-0.1466-0.12290.04550.31170.2842-0.2958-87.450423.2201-29.3328
232.15964.27340.48041.5858-0.2478-0.3133-0.00560.1256-0.00890.02030.03080.0075-0.1973-0.0737-0.0252-0.3583-0.354-0.07930.53960.0188-0.1311-68.668214.3674-17.0509
243.82613.61553.29040.72051.48273.0335-0.00370.0034-0.2509-0.4854-0.20920.46390.1764-0.06240.2129-0.1610.00620.05240.03040.1045-0.4527-88.62522.723-36.0751
256.5037-4.3463.6166-3.00013.82812.74120.00840.1973-0.2984-0.25110.0390.04690.14750.0179-0.0474-0.0981-0.3693-0.28180.36-0.0701-0.1263-95.374934.4342-58.6552
263.9268-0.2389-0.05010.7983-2.60642.3236-0.12270.18530.2061-0.339-0.0358-0.01580.11930.01640.1585-0.2059-0.3114-0.0170.28080.0246-0.3508-90.229830.575-56.5258
272.65410.20452.74846.11620.09842.04590.07460.0576-0.0342-0.3761-0.1105-0.0024-0.0022-0.05420.03590.24590.2068-0.19640.4079-0.2476-0.2183-92.686127.7983-65.9037
280.7857-0.59794.12191.3369-0.13380.6762-0.03060.0120.0869-0.02210.01630.0282-0.0150.03670.0143-0.0191-0.1903-0.27730.10050.0655-0.0201-98.186330.0618-66.89
293.422-2.6546-1.1-1.33091.28162.2048-0.1720.05860.33180.22650.0776-0.3152-0.2555-0.05760.09440.2859-0.24380.18720.2924-0.0411-0.2004-65.683833.6028-36.9292
30-1.6528-0.52596.70840.41960.93421.72970.0554-0.15170.03450.2148-0.0201-0.2183-0.2580.0593-0.03540.1287-0.2180.1730.15260.0722-0.268-68.443726.6914-27.5829
31-0.16431.6541-1.3555.906-0.8046-0.73040.00540.045-0.0065-0.48720.03080.3144-0.08380.1474-0.03620.0998-0.20020.26420.16540.0827-0.0635-69.827119.7824-36.3157
329.3449-0.48740.4491.252-1.09935.6118-0.13890.55990.0819-0.11020.012-0.4531-0.02520.38690.1269-0.1471-0.28410.20130.05740.0755-0.3058-63.81124.2409-37.7975
336.5417-1.6913.93872.9448-3.8563-1.15870.0114-0.30210.06150.1976-0.19180.0213-0.0872-0.13690.18040.0988-0.2529-0.110.1232-0.0169-0.5514-71.782330.6247-35.532
343.7658-0.65742.62164.5711-0.27331.6105-0.110.23910.3587-0.39890.08310.37540.0545-0.10080.0269-0.1052-0.2803-0.206-0.00770.3632-0.3954-86.101542.4195-59.0985
35-0.55621.70940.65930.9433-0.6286-0.28250.013-0.04660.03570.01150.05130.03630.04960.013-0.06430.1706-0.1729-0.1446-0.1060.12850.2817-89.643655.8855-55.806
36-0.25562.2064-1.81742.49522.07665.07360.0132-0.07980.4574-0.05280.00440.2086-0.3354-0.4931-0.01760.0947-0.3842-0.18890.30630.0885-0.623-82.271738.1354-53.6538
371.3445-5.20750.80652.1735-2.05270.4979-0.00130.22050.2339-0.06870.1230.3721-0.1806-0.2376-0.12170.3281-0.1191-0.40140.23260.23150.3409-88.752752.0711-58.9865
38-0.06460.12630.45821.5358-3.46390.4444-0.01180.0524-0.02330.1019-0.0732-0.02470.0379-0.02890.0850.14730.0932-0.18540.06020.1182-0.0504-92.03451.936-67.7985
39-0.2337-0.25251.61453.3937-5.53161.6131-0.11820.1298-0.04330.1862-0.0679-0.01440.1266-0.0690.1860.27590.35060.2393-0.2120.4012-0.0136-35.1113-56.04229.3294
402.5912-1.6945-0.73190.9719-3.776-1.8756-0.03460.05-0.0150.00210.00020.0084-0.01630.14010.0345-0.27090.2473-0.06520.03150.21950.4485-25.9793-47.47730.3423
414.1187-3.9348-2.33245.6292-2.1941-1.61640.20940.03190.0941-0.0902-0.1969-0.7166-0.35010.0207-0.0125-0.0807-0.1608-0.0257-0.2299-0.12640.1705-31.8217-33.478311.7834
420.5357-0.33910.6082-0.21540.26780.2609-0.00670.05660.0249-0.01870.07120.0916-0.00050.0178-0.06450.3749-0.12020.030.2307-0.24450.0354-45.8888-25.3505-4.8106
433.93720.2918-4.93150.68772.9211.5050.09520.0854-0.5796-0.1849-0.2486-0.03730.1487-0.1460.1534-0.00570.08520.1321-0.4751-0.09150.1656-36.4429-41.87338.4384
440.9751.3634-3.60524.02260.1973-0.250.0468-0.1623-0.06420.0472-0.0473-0.01150.1272-0.00190.00050.10810.29940.3384-0.43810.25580.4735-21.669-60.988925.794
450.4199-0.31130.44880.198-0.6488-0.2128-0.0053-0.0040.04940.02160.0307-0.03890.02060.0324-0.0254-0.01320.3597-0.3095-0.06160.27860.1168-20.1864-59.551738.8434
46-0.387-1.52373.41291.1971-2.42081.03160.01910.1478-0.00420.00720.0437-0.0019-0.17560.1869-0.06280.17610.39920.0667-0.11030.34020.0002-15.3582-77.497436.7052
472.262-0.297-5.8011.09-1.6755-1.91930.0204-0.2695-0.09020.10520.04040.01130.0464-0.1125-0.0608-0.31760.05010.3344-0.08850.09020.3278-43.9525-48.877118.5928
481.17861.1662-7.00323.99262.13387.4454-0.0207-0.0798-0.38960.2505-0.0352-0.1722-0.0623-0.21810.05580.16450.05820.0175-0.4739-0.0430.4279-42.9866-44.992116.4799
490.34370.0177-0.95718.874-5.00072.15040.1637-0.0527-0.1119-0.51710.22060.33410.27510.1369-0.3843-0.2837-0.17370.0912-0.011-0.11170.0376-57.3664-8.27467.8339
503.8522-0.8640.64514.6011-3.9716.2152-0.12660.2626-0.1040.1154-0.3854-0.48980.19770.53190.5121-0.4515-0.2380.0202-0.0021-0.12420.0127-49.93394.25621.6774
518.344-3.04220.82977.7553-2.1908-1.19970.1285-0.14390.283-0.264-0.3028-0.0805-0.521-0.46760.1743-0.1653-0.00390.16320.0974-0.0410.1052-62.298913.9755-6.0959
521.6618-0.1337-3.29062.6994-0.02050.61340.10440.1360.2047-0.1393-0.0101-1.0739-0.34290.1945-0.0944-0.2642-0.15520.19420.10090.02240.0063-48.061411.5829-5.1336
531.81411.2604-3.0913.94580.63034.4167-0.01890.41520.1421-0.37870.1593-0.3627-0.2102-0.0819-0.1404-0.0601-0.24090.23640.24-0.0801-0.2022-49.358413.0618-14.9224
545.89721.3801-0.31043.0234-0.89624.0634-0.13150.55060.0689-0.43170.0991-0.29070.209-0.060.0324-0.2307-0.09130.21870.0774-0.0248-0.0698-51.4296.6121-8.4674
550.3783-2.59710.307210.17381.13972.5249-0.0674-0.41640.47750.21240.25040.2082-0.0162-0.0619-0.1829-0.4079-0.1130.01750.358-0.03160.0878-53.1411-15.724813.2756
5610.3367-7.4403-2.90815.6623-0.6101-0.9031-0.0514-0.1456-0.2439-0.04850.0646-0.18710.67920.0396-0.01320.0916-0.2435-0.1736-0.1245-0.08620.0632-44.934-31.771413.5352
575.50475.21495.76074.4849-6.52088.25010.19190.2741-0.41320.20860.2721-0.1540.26940.0251-0.464-0.3527-0.0918-0.06720.1993-0.0310.0501-15.8046-115.601619.1883
586.65544.908-0.42013.6221-0.52042.12970.0957-0.39510.21940.2682-0.0288-0.2389-0.26350.1716-0.067-0.062-0.0933-0.01170.1017-0.1844-0.2673-6.7989-109.037420.6802
592.82640.4104-0.59987.2562-2.7574-1.8004-0.01010.229-0.2033-0.12730.2926-0.59750.01650.3933-0.2826-0.3768-0.28260.09540.3129-0.2883-0.2336-7.1652-109.768711.1797
603.5886-1.15274.28950.7528-2.49944.22850.28640.26-0.3663-0.2743-0.0895-0.3320.35810.9435-0.197-0.2094-0.1116-0.01790.1314-0.15180.0354-6.8062-114.575819.1017
611.65241.55162.50780.834-0.30710.6165-0.01580.02710.0209-0.021-0.0529-0.06880.0014-0.01290.0688-0.0454-0.28190.00170.3565-0.15510.2561-3.6612-89.815512.9915
620.80931.58342.51013.7715-1.08163.5950.18980.1224-0.34340.0860.2157-0.05710.21160.1098-0.4055-0.1951-0.21550.2068-0.1265-0.1554-0.3057-9.7092-115.290624.0515
631.75171.9543-5.33941.1099-1.8481-2.00070.0157-0.0694-0.28060.00890.070.29620.2716-0.2043-0.08570.22880.0403-0.4071-0.24270.35910.0351-13.9929-132.518443.4869
640.13284.15635.55589.7844-1.04782.923-0.0396-0.05680.02620.40120.0682-0.0427-0.0485-0.1833-0.0286-0.0053-0.01-0.2138-0.27950.23140.0534-11.9489-127.519943.7251
650.4892-4.25812.4271-0.89222.75472.8721-0.0236-0.4442-0.15960.0810.15320.28530.0894-0.0088-0.12960.1002-0.11430.05170.2975-0.07680.1779-20.2295-130.516850.5658
660.47135.45431.22952.6332-1.4344-0.8068-0.02510.00080.03280.2470.0284-0.04640.0278-0.021-0.00330.1643-0.2766-0.2969-0.1240.17920.0647-20.4827-136.621649.4463
678.11913.37923.94160.33641.19168.4031-0.20670.4430.22780.69540.1486-0.6088-0.15120.28810.05810.0639-0.0483-0.00590.1778-0.2594-0.12644.963-101.869338.2596
682.9432-2.85316.12620.69053.23636.6191-0.10010.0532-0.31480.51940.2245-0.1162-0.23440.59-0.1244-0.163-0.1748-0.03720.0935-0.1596-0.172-1.7026-101.583229.4001
690.21564.9237-2.44978.6636-3.62593.9472-0.1720.27450.21490.12030.1948-0.5956-0.05890.1746-0.02280.2461-0.1810.05640.1577-0.2388-0.1877-2.321-92.978732.8274
701.94411.8454-4.93994.333-4.93045.86480.080.0458-0.17580.1735-0.0173-0.1252-0.13360.028-0.0627-0.1995-0.4094-0.22490.4256-0.0947-0.4462-3.503-100.382336.8892
710.84394.0034.84433.1365-3.2949-0.0195-0.12650.31250.01560.18910.1171-0.09860.0730.18140.0094-0.29880.1010.10620.2546-0.1918-0.24711.3327-106.139333.9146
722.80351.01873.52080.18660.41743.69260.14240.0707-0.6651-0.08920.13630.35750.3239-0.0582-0.27870.17690.1542-0.1951-0.28170.0713-0.3283-2.9388-128.606851.7054
73-0.37341.9679-1.20952.33391.06491.0321-0.0138-0.00920.03220.0320.01960.0108-0.0119-0.026-0.00580.1930.3356-0.2692-0.01170.23020.23348.8709-136.868549.9354
741.496-1.864-3.8338-1.0371-0.73698.14860.04890.1709-0.3158-0.02480.337-0.08560.11940.0353-0.3859-0.12910.1634-0.260.0140.1938-0.2157-4.2399-120.732247.6208
751.9813-1.7865-5.67789.4278-3.5816-3.16980.1225-0.2573-0.86-0.13350.02840.02380.30370.1828-0.15090.47050.2652-0.33830.08840.2578-0.10354.2998-135.784152.5271
76-1.42631.22513.77840.7710.60432.86630.00790.0357-0.0401-0.0257-0.05990.0753-0.0264-0.05890.0520.48230.0554-0.2944-0.14120.2368-0.0628-0.2118-140.745959.4293
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{A|15 - 19}
2X-RAY DIFFRACTION2{A|36 - 68}
3X-RAY DIFFRACTION3{A|69 - 87}
4X-RAY DIFFRACTION4{A|88 - 103}
5X-RAY DIFFRACTION5{A|104 - 113}
6X-RAY DIFFRACTION6{A|114 - 126}
7X-RAY DIFFRACTION7{A|148 - 154}
8X-RAY DIFFRACTION8{A|159 - 174}
9X-RAY DIFFRACTION9{B|20 - 45}
10X-RAY DIFFRACTION10{B|46 - 67}
11X-RAY DIFFRACTION11{B|68 - 86}
12X-RAY DIFFRACTION12{B|87 - 131}
13X-RAY DIFFRACTION13{B|132 - 160}
14X-RAY DIFFRACTION14{B|161 - 190}
15X-RAY DIFFRACTION15{B|191 - 214}
16X-RAY DIFFRACTION16{B|215 - 226}
17X-RAY DIFFRACTION17{B|227 - 260}
18X-RAY DIFFRACTION18{B|261 - 313}
19X-RAY DIFFRACTION19{C|3 - 29}
20X-RAY DIFFRACTION20{C|30 - 58}
21X-RAY DIFFRACTION21{C|59 - 82}
22X-RAY DIFFRACTION22{C|83 - 102}
23X-RAY DIFFRACTION23{C|103 - 109}
24X-RAY DIFFRACTION24{C|110 - 129}
25X-RAY DIFFRACTION25{C|130 - 160}
26X-RAY DIFFRACTION26{C|161 - 194}
27X-RAY DIFFRACTION27{C|195 - 217}
28X-RAY DIFFRACTION28{C|218 - 225}
29X-RAY DIFFRACTION29{D|1 - 25}
30X-RAY DIFFRACTION30{D|26 - 39}
31X-RAY DIFFRACTION31{D|40 - 55}
32X-RAY DIFFRACTION32{D|56 - 91}
33X-RAY DIFFRACTION33{D|92 - 109}
34X-RAY DIFFRACTION34{D|110 - 148}
35X-RAY DIFFRACTION35{D|149 - 156}
36X-RAY DIFFRACTION36{D|157 - 181}
37X-RAY DIFFRACTION37{D|182 - 206}
38X-RAY DIFFRACTION38{D|207 - 215}
39X-RAY DIFFRACTION39{E|10 - 23}
40X-RAY DIFFRACTION40{E|36 - 45}
41X-RAY DIFFRACTION41{E|46 - 68}
42X-RAY DIFFRACTION42{E|69 - 87}
43X-RAY DIFFRACTION43{E|88 - 113}
44X-RAY DIFFRACTION44{E|114 - 126}
45X-RAY DIFFRACTION45{E|148 - 154}
46X-RAY DIFFRACTION46{E|159 - 174}
47X-RAY DIFFRACTION47{F|20 - 29}
48X-RAY DIFFRACTION48{F|30 - 44}
49X-RAY DIFFRACTION49{F|45 - 99}
50X-RAY DIFFRACTION50{F|100 - 128}
51X-RAY DIFFRACTION51{F|129 - 160}
52X-RAY DIFFRACTION52{F|161 - 188}
53X-RAY DIFFRACTION53{F|189 - 210}
54X-RAY DIFFRACTION54{F|211 - 261}
55X-RAY DIFFRACTION55{F|262 - 287}
56X-RAY DIFFRACTION56{F|288 - 321}
57X-RAY DIFFRACTION57{H|1 - 27}
58X-RAY DIFFRACTION58{H|28 - 46}
59X-RAY DIFFRACTION59{H|47 - 81}
60X-RAY DIFFRACTION60{H|82 - 102}
61X-RAY DIFFRACTION61{H|103 - 108}
62X-RAY DIFFRACTION62{H|109 - 129}
63X-RAY DIFFRACTION63{H|130 - 166}
64X-RAY DIFFRACTION64{H|167 - 193}
65X-RAY DIFFRACTION65{H|194 - 217}
66X-RAY DIFFRACTION66{H|218 - 225}
67X-RAY DIFFRACTION67{L|1 - 25}
68X-RAY DIFFRACTION68{L|26 - 46}
69X-RAY DIFFRACTION69{L|47 - 75}
70X-RAY DIFFRACTION70{L|76 - 94}
71X-RAY DIFFRACTION71{L|95 - 108}
72X-RAY DIFFRACTION72{L|109 - 148}
73X-RAY DIFFRACTION73{L|149 - 158}
74X-RAY DIFFRACTION74{L|159 - 179}
75X-RAY DIFFRACTION75{L|180 - 206}
76X-RAY DIFFRACTION76{L|207 - 215}

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