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- PDB-4q6i: Crystal structure of murine 2D5 Fab, a potent anti-CD4 HIV-1-neut... -

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Basic information

Entry
Database: PDB / ID: 4q6i
TitleCrystal structure of murine 2D5 Fab, a potent anti-CD4 HIV-1-neutralizing antibody in complex with CD4
Components
  • Heavy chain of murine 2D5 Fab
  • Light chain of murine 2D5 Fab
  • T-cell surface glycoprotein CD4
KeywordsIMMUNE SYSTEM / Ig fold / Antibody / anti-CD4 / HIV-1 neutralization / CD4
Function / homology
Function and homology information


helper T cell enhancement of adaptive immune response / interleukin-16 binding / interleukin-16 receptor activity / maintenance of protein location in cell / response to methamphetamine hydrochloride / cellular response to ionomycin / T cell selection / MHC class II protein binding / positive regulation of kinase activity / cellular response to granulocyte macrophage colony-stimulating factor stimulus ...helper T cell enhancement of adaptive immune response / interleukin-16 binding / interleukin-16 receptor activity / maintenance of protein location in cell / response to methamphetamine hydrochloride / cellular response to ionomycin / T cell selection / MHC class II protein binding / positive regulation of kinase activity / cellular response to granulocyte macrophage colony-stimulating factor stimulus / interleukin-15-mediated signaling pathway / positive regulation of monocyte differentiation / Nef Mediated CD4 Down-regulation / Alpha-defensins / response to vitamin D / regulation of T cell activation / extracellular matrix structural constituent / Other interleukin signaling / T cell receptor complex / enzyme-linked receptor protein signaling pathway / Translocation of ZAP-70 to Immunological synapse / Phosphorylation of CD3 and TCR zeta chains / positive regulation of calcium ion transport into cytosol / regulation of calcium ion transport / positive regulation of protein kinase activity / Generation of second messenger molecules / macrophage differentiation / T cell differentiation / immunoglobulin binding / Co-inhibition by PD-1 / Binding and entry of HIV virion / coreceptor activity / positive regulation of T cell proliferation / positive regulation of interleukin-2 production / positive regulation of calcium-mediated signaling / protein tyrosine kinase binding / cell surface receptor protein tyrosine kinase signaling pathway / Vpu mediated degradation of CD4 / clathrin-coated endocytic vesicle membrane / calcium-mediated signaling / MHC class II protein complex binding / transmembrane signaling receptor activity / Downstream TCR signaling / positive regulation of protein phosphorylation / Cargo recognition for clathrin-mediated endocytosis / response to estradiol / signaling receptor activity / Clathrin-mediated endocytosis / virus receptor activity / defense response to Gram-negative bacterium / response to ethanol / adaptive immune response / positive regulation of viral entry into host cell / early endosome / positive regulation of canonical NF-kappaB signal transduction / cell surface receptor signaling pathway / positive regulation of ERK1 and ERK2 cascade / cell adhesion / positive regulation of MAPK cascade / immune response / membrane raft / endoplasmic reticulum lumen / symbiont entry into host cell / external side of plasma membrane / lipid binding / endoplasmic reticulum membrane / protein kinase binding / positive regulation of DNA-templated transcription / enzyme binding / signal transduction / protein homodimerization activity / zinc ion binding / identical protein binding / plasma membrane
Similarity search - Function
CD4, extracellular / T cell CD4 receptor C-terminal region / CD4, extracellular / T cell CD4 receptor C terminal region / T-cell surface antigen CD4 / Immunoglobulin C2-set / Immunoglobulin C2-set domain / Immunoglobulin / Immunoglobulin domain / Immunoglobulin subtype 2 ...CD4, extracellular / T cell CD4 receptor C-terminal region / CD4, extracellular / T cell CD4 receptor C terminal region / T-cell surface antigen CD4 / Immunoglobulin C2-set / Immunoglobulin C2-set domain / Immunoglobulin / Immunoglobulin domain / Immunoglobulin subtype 2 / Immunoglobulin C-2 Type / Immunoglobulin V-Type / Immunoglobulin V-set domain / Immunoglobulin subtype / Immunoglobulin / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
T-cell surface glycoprotein CD4
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.65 Å
AuthorsBoyington, J.C. / Nabel, G.J. / Mascola, J.R.
CitationJournal: Sci Transl Med / Year: 2014
Title: Neutralizing antibodies to HIV-1 envelope protect more effectively in vivo than those to the CD4 receptor.
Authors: Pegu, A. / Yang, Z.Y. / Boyington, J.C. / Wu, L. / Ko, S.Y. / Schmidt, S.D. / McKee, K. / Kong, W.P. / Shi, W. / Chen, X. / Todd, J.P. / Letvin, N.L. / Huang, J. / Nason, M.C. / Hoxie, J.A. ...Authors: Pegu, A. / Yang, Z.Y. / Boyington, J.C. / Wu, L. / Ko, S.Y. / Schmidt, S.D. / McKee, K. / Kong, W.P. / Shi, W. / Chen, X. / Todd, J.P. / Letvin, N.L. / Huang, J. / Nason, M.C. / Hoxie, J.A. / Kwong, P.D. / Connors, M. / Rao, S.S. / Mascola, J.R. / Nabel, G.J.
History
DepositionApr 22, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 23, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 6, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
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: Light chain of murine 2D5 Fab
B: Heavy chain of murine 2D5 Fab
C: T-cell surface glycoprotein CD4
D: Light chain of murine 2D5 Fab
E: Heavy chain of murine 2D5 Fab
F: Light chain of murine 2D5 Fab
G: Heavy chain of murine 2D5 Fab
H: Heavy chain of murine 2D5 Fab
I: T-cell surface glycoprotein CD4
J: T-cell surface glycoprotein CD4
K: T-cell surface glycoprotein CD4
L: Light chain of murine 2D5 Fab


Theoretical massNumber of molelcules
Total (without water)287,96012
Polymers287,96012
Non-polymers00
Water00
1
A: Light chain of murine 2D5 Fab
B: Heavy chain of murine 2D5 Fab
K: T-cell surface glycoprotein CD4


Theoretical massNumber of molelcules
Total (without water)71,9903
Polymers71,9903
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: Light chain of murine 2D5 Fab
E: Heavy chain of murine 2D5 Fab
J: T-cell surface glycoprotein CD4


Theoretical massNumber of molelcules
Total (without water)71,9903
Polymers71,9903
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
F: Light chain of murine 2D5 Fab
G: Heavy chain of murine 2D5 Fab
I: T-cell surface glycoprotein CD4


Theoretical massNumber of molelcules
Total (without water)71,9903
Polymers71,9903
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
C: T-cell surface glycoprotein CD4
H: Heavy chain of murine 2D5 Fab
L: Light chain of murine 2D5 Fab


Theoretical massNumber of molelcules
Total (without water)71,9903
Polymers71,9903
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)149.547, 149.547, 183.867
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number75
Space group name H-MP4

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Components

#1: Antibody
Light chain of murine 2D5 Fab


Mass: 24157.643 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)
#2: Antibody
Heavy chain of murine 2D5 Fab


Mass: 24830.010 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)
#3: Protein
T-cell surface glycoprotein CD4 / T-cell surface antigen T4/Leu-3


Mass: 23002.369 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CD4 / Cell line (production host): HEK293 / Production host: homo sapiens (human) / References: UniProt: P01730
Has protein modificationY

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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: 3.57 Å3/Da / Density % sol: 65.55 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 1.5 M (NH4)2SO4, 200 mM MgCl2, 150 mM NaCl, 100 mM NaAc pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 2, 2009
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.65→30 Å / Num. all: 47683 / Num. obs: 46157 / % possible obs: 96.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.7 % / Rmerge(I) obs: 0.062 / Net I/σ(I): 19.5
Reflection shellResolution: 3.65→3.78 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.404 / Mean I/σ(I) obs: 1.9 / % possible all: 75.4

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Processing

Software
NameVersionClassification
SERGUIdata collection
PHASERphasing
PHENIX(phenix.refine: 1.8.4_1496)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.65→29.909 Å / SU ML: 0.51 / σ(F): 1.34 / Phase error: 30.24 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2571 2207 5.08 %
Rwork0.2262 --
obs0.2278 43407 96.78 %
all-47683 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.65→29.909 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19192 0 0 0 19192
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00319649
X-RAY DIFFRACTIONf_angle_d0.78426654
X-RAY DIFFRACTIONf_dihedral_angle_d13.5797170
X-RAY DIFFRACTIONf_chiral_restr0.0283000
X-RAY DIFFRACTIONf_plane_restr0.0043418
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.65-3.72930.3029850.3671840X-RAY DIFFRACTION70
3.7293-3.81580.39421210.35112318X-RAY DIFFRACTION87
3.8158-3.91110.34671430.33732514X-RAY DIFFRACTION96
3.9111-4.01660.35811280.3342657X-RAY DIFFRACTION99
4.0166-4.13450.32041500.30122620X-RAY DIFFRACTION100
4.1345-4.26750.36831310.27542652X-RAY DIFFRACTION100
4.2675-4.41960.2771450.26582654X-RAY DIFFRACTION100
4.4196-4.5960.3051600.25272646X-RAY DIFFRACTION100
4.596-4.80430.25851370.23362637X-RAY DIFFRACTION100
4.8043-5.05650.24661400.22632642X-RAY DIFFRACTION100
5.0565-5.37160.25681530.22472679X-RAY DIFFRACTION100
5.3716-5.78360.25111260.22252680X-RAY DIFFRACTION100
5.7836-6.36050.22981450.22512657X-RAY DIFFRACTION100
6.3605-7.26940.26051400.2212664X-RAY DIFFRACTION100
7.2694-9.11540.21291570.17972668X-RAY DIFFRACTION100
9.1154-29.91040.1991460.15542672X-RAY DIFFRACTION98
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)
14.0880.5422-0.92427.3668-2.10992.5589-0.4233-0.2713-0.06760.68360.46150.9019-0.2275-0.2519-0.00131.38070.08870.25042.1271-0.19461.377-45.0805-47.571185.451
20.9042-0.9174-0.7750.94190.79830.6645-0.9314-0.47830.9181-0.4904-0.3754-1.16790.84940.5983-0.07331.46940.2194-0.29352.5109-0.43951.3882-42.3302-34.7127180.1975
32.1822-2.01-0.05293.2750.72670.2859-0.9545-2.0151.72062.4320.041-0.75451.75750.617-0.09253.68410.4733-0.40723.3038-0.03871.544-32.5398-51.2611216.1599
43.0133-1.87551.9461.4741-1.28811.28390.2064-2.3372-0.20160.64951.2424-0.32450.87540.54170.19392.98530.9476-0.34.5907-0.53641.6232-31.5683-50.3648219.3977
55.36680.95630.48714.2115-1.03180.5788-0.2781-2.5615-0.77941.1796-0.0627-0.1295-0.5688-1.3685-0.00023.56660.7431-0.30483.2594-0.03841.7581-35.1404-47.9446223.6694
61.96551.0198-0.45890.4787-0.18960.08-0.3687-0.17990.96242.85190.9897-1.79591.02872.0230.01562.04780.1393-0.81731.6133-0.54521.8779-19.9749-33.1992191.0115
71.9984-1.5033-0.16461.11060.17310.54750.1078-0.0920.8280.6060.2457-1.0478-0.69910.11120.0021.7362-0.1636-0.06182.0681-0.42111.354-27.9865-34.7851181.9712
84.5653-0.3014-1.00282.9826-1.45743.1559-0.40970.44561.13430.28020.6063-0.92-1.18121.08070.00081.5006-0.1733-0.10641.9249-0.35091.4732-27.9597-31.4319181.8945
94.56913.5281-2.10952.7815-1.60680.9823-0.5702-1.2269-0.47981.8859-0.0838-1.511-1.2493-0.7606-1.24162.57350.0513-0.90222.0952-0.66911.6586-20.0103-31.5176204.214
102.102-2.0936-1.832.08841.82631.5922-1.65610.8996-0.60071.32640.76880.4476-0.04591.3925-0.14612.6429-0.4419-1.07552.47030.44372.4934-23.3802-56.3018223.277
115.28761.9037-3.03311.5437-0.22872.5393-1.0743-2.2823-1.67282.2652-0.7279-3.2731.18960.6927-0.55043.11030.2867-0.68452.4894-0.12022.1256-21.1948-48.3219211.3386
123.41640.2595-2.73751.1513-0.93782.5323-0.4491-0.9475-0.00280.19491.2606-1.14611.05540.1947-0.00113.78120.5217-0.90962.4079-0.42722.14-22.1703-50.9545212.3161
130.07880.21060.14461.13680.96370.80120.5662-1.13342.41191.8074-1.37940.4933-1.2552.073-0.00283.1497-0.2768-0.58492.1871-0.01672.4789-14.0351-52.2146219.1159
145.0914-0.2110.29760.23880.66831.98031.0393-2.2707-1.18250.0261-0.51871.2683-0.1909-0.0449-0.0461.0575-0.06270.09821.2343-0.11421.8484-7.4696-57.750493.7175
150.37570.2109-0.25521.011-0.2150.5312-0.857-1.55710.63942.59880.7431-1.19940.6631.51880.01262.3847-0.118-0.01022.20870.3331.74312.004-57.0439101.18
166.25651.241-2.01126.2727-0.63724.8020.0483-1.3444-0.33590.4424-0.2722-0.18590.10570.2328-0.00111.3585-0.05910.1561.19380.03121.53734.514-52.4791.2458
175.70962.76052.39612.01730.29562.02670.95980.7823-1.18090.0374-0.468-0.07530.18960.08680.00071.48840.04630.20871.01640.03671.6318-22.1515-60.214587.7936
181.03031.37350.15192.5331-0.64781.0673-0.01010.6743-2.20110.75550.55652.04660.8446-1.07360.00371.53810.18170.27281.53040.09141.7045-35.574-60.181987.2347
192.2740.5038-1.81352.85680.28631.5904-0.9587-1.5537-0.08091.34380.5657-0.1908-0.51120.0788-0.00261.3613-0.13590.22121.0016-0.0391.6596-28.3789-57.557191.3801
202.2457-1.24311.07180.6754-0.54431.0534-0.67821.28321.0731-0.63430.66941.98020.0397-1.42450.00282.08110.0992-0.06292.07560.28251.6755-70.166237.8923149.9941
215.63271.59511.67264.1359-2.11313.1218-0.05550.64360.47120.11370.21530.2737-0.6344-0.6730.00231.91890.2165-0.151.17430.10711.3698-63.430735.2676159.4413
222.3548-1.37670.72080.9335-0.05761.1347-0.49920.80421.5094-0.42160.2553-0.0891-0.6968-0.02210.0031.36770.0572-0.26721.66280.24191.8722-60.848537.7036149.8855
232.11860.1628-0.62822.72840.56860.31940.7490.77310.60230.34360.00340.909-0.7534-0.13510.00471.6192-0.0809-0.12281.73450.02541.5307-64.996933.6657147.5096
242.78641.48530.75769.20481.74720.4419-1.46152.17360.1689-0.25162.2315-2.67160.4518-0.49110.11152.7147-0.644-0.2673.4963-0.33561.368-46.770225.3006114.6568
252.17521.3128-2.41931.0394-0.82324.3319-1.36523.74280.3675-1.06811.23751.2381-0.5316-2.1006-0.0812.5013-0.3394-0.31643.970.19281.5644-58.180434.065120.7554
263.2164-3.585-0.45284.7089-0.95262.46310.17191.9733-0.5158-0.8109-0.6828-0.44180.8284-2.6832-0.00262.3871-0.72430.05093.4530.20851.7239-57.195128.3954119.6878
272.50362.33870.25412.59520.60320.2724-1.22732.3278-0.493-1.82191.19841.7997-2.0378-1.01710.00093.3263-0.10260.0483.23380.15971.8924-56.295835.8612111.0729
282.5911-0.152-0.92211.8444-0.23092.9498-0.35681.1976-1.09920.33970.9384-0.87041.09811.50750.02682.0412-0.0691-0.15781.4303-0.16571.5701-51.103312.6775155.6471
292.0047-0.45140.09471.27030.22250.6282-0.231-0.4450.0749-0.4814-0.0171-0.87770.6647-0.5355-0.00061.8985-0.2569-0.26041.0554-0.06491.1365-62.381218.1644153.6423
303.87910.8114-3.34290.66380.12113.9416-0.42760.1233-0.9303-0.0058-0.26590.01220.05940.2667-0.00152.4485-0.02370.07191.2165-0.22371.5433-60.63887.88156.1917
311.55950.4281-0.2311.5959-2.72024.6243-0.8141-0.2438-0.525-0.42030.0147-0.25960.8235-0.255-0.00061.98740.0209-0.00181.1851-0.02131.2273-54.959218.8104152.6251
321.44110.2636-0.79510.5760.57381.33130.25972.19550.2379-0.6422-0.20712.71120.7208-0.37930.00412.3114-0.56080.05152.58680.19931.2621-43.200632.5723116.4845
331.350.0481-0.40982.05371.38721.0843-1.08851.2407-0.24660.99851.21040.0534-0.0373-0.3744-0.00042.6396-0.29930.00352.2324-0.11771.4688-45.671426.7912129.1453
344.29411.5907-0.54160.6375-0.67051.5235-0.26381.9291-1.62281.04210.5731-0.15470.69330.13680.00042.2336-0.12040.29822.2833-0.19141.6571-42.215125.1304124.4782
355.9904-1.10550.36735.66680.04885.6811-0.4207-0.5996-0.07270.82990.2417-0.5544-0.11491.5689-0.00180.90450.0861-0.23261.61260.12271.3869-32.9916-25.30192.6985
360.6792-0.9451-1.42391.46031.63686.213-0.5414-0.34720.18270.08710.0578-0.915-0.59472.2006-0.04660.79030.2039-0.34231.69380.06442.0031-27.3178-23.622190.8468
373.13331.582-1.92025.9727-2.26991.5975-0.0399-1.0071-0.12580.3195-0.7445-0.8061-1.71760.287-0.00131.12210.2606-0.57321.58780.05531.5278-34.6543-24.4763100.3283
386.91575.2704-2.66445.5444-1.75961.04920.893-3.51412.32942.7344-0.88082.4869-0.2023-1.1574-0.07763.4163-0.07810.40522.99120.21261.7053-55.4713-22.7794133.0936
393.8430.96831.68523.93031.2121.76890.345-0.6716-0.52981.9662-0.6403-0.73191.3549-0.476-0.0013.5191-0.0076-0.33692.6462-0.11831.7503-43.592-25.4448128.2755
400.0537-0.2024-0.00884.054-1.46790.54940.61740.4880.80081.8235-0.0086-0.02490.8828-0.1755-0.00122.6295-0.1666-0.02262.6682-0.22211.802-41.602-20.9002137.4535
411.4031.01591.26931.1091.36391.66290.2916-1.0531-0.33452.58471.06213.5437-0.8463-2.03870.09221.57180.26230.61621.18430.24711.6728-58.9927-35.498298.2788
420.921-0.37930.88361.7160.97811.9715-0.58710.6821-1.42690.22230.36820.41310.4915-0.23560.00081.10740.09370.15121.3185-0.031.3807-56.741-32.562484.4343
435.8948-0.7457-3.26085.2131-2.56494.3873-0.035-0.5636-1.35510.6392-0.21740.32460.9141-0.616-0.00491.2310.12350.11841.06190.20441.4083-51.1428-41.908491.9495
442.08520.27140.92461.7283-1.08421.20550.02050.2270.43630.68810.60790.3428-0.09310.40560.00420.8740.34390.07671.34880.06181.2885-47.4664-29.001387.0877
451.9488-1.4325-0.09771.16390.5692.1669-0.1263-1.77780.45530.8319-0.1496-0.08210.07880.15120.00292.0791-0.00940.44271.9238-0.38051.5138-56.4158-25.5823122.2614
460.3530.04990.69092.6482.1422.46690.2093-0.67910.522-0.0514-0.70780.2318-0.7764-1.73140.00042.82240.24750.38322.2789-0.18411.8183-57.0976-19.8473121.1596
471.32612.31940.8784.27962.84512.08850.21591.1591-2.3515-1.23040.6103-0.98930.43731.7353-0.6381.2362-0.0802-0.21391.0167-0.51131.97416.2894-65.063157.0448
481.54180.6781.11720.57270.10151.19450.79850.0079-0.50570.4117-0.78780.35160.7796-0.0689-0.0021.0374-0.0231-0.01020.67220.04271.623917.0437-62.372671.0781
492.91140.0119-0.66642.35990.46792.691-0.13120.4494-0.7752-0.2377-0.27090.3463-0.0645-0.1853-0.00150.87280.1355-0.21110.7532-0.30521.685911.1437-59.67957.9467
501.22160.06570.78621.1482-0.50592.25350.829-0.29320.52140.8262-0.94750.0627-1.20811.8636-0.02251.86220.1843-0.1622.0577-0.50991.315323.7834-52.382936.6399
510.577-0.24550.10650.8471-0.44670.2625-1.35360.4191-0.5008-0.05641.1640.1944-0.35470.82-0.00461.94390.2966-0.00412.2899-0.08081.623623.3464-44.625539.4709
522.916-2.5727-0.55082.34970.03582.00021.17842.2547-0.7391-1.2174-0.219-0.6529-0.84840.92230.00811.80980.4682-0.14771.9213-0.54711.628517.4239-52.910234.6169
534.96221.6041-0.02656.0499-3.45652.12771.06920.7811-1.41470.508-1.763-1.4637-1.2040.7629-0.00052.59280.24450.34061.7213-0.23781.262532.082-49.733634.7758
540.31840.6419-0.03751.2257-0.13250.15011.02672.2277-0.18160.5416-0.12193.76950.0679-0.3776-0.03041.86970.13920.24042.8199-0.40872.070631.6457-53.535228.5879
552.07542.2466-0.06083.2146-0.68520.4092-0.19561.2255-0.6189-1.549-0.01640.12430.34690.05280.0051.37940.2284-0.10721.6066-0.16511.5554-41.1518-38.404158.7509
561.8199-0.57150.4652.51162.80063.8871-0.9461-0.35760.2102-0.16150.51351.34750.67420.21180.00210.96660.1981-0.13461.1705-0.1161.525-42.903-29.993767.8327
573.62481.4036-1.20175.45642.02541.8117-0.76180.94751.4905-0.7827-0.8434-0.8854-0.83760.3356-0.00911.11420.19260.20261.4914-0.28611.8266-37.3808-31.035461.1304
582.8714-2.92740.04083.71380.87790.2963-0.5088-0.1373-0.73220.36550.72490.50930.1739-0.26650.011.13540.17420.19521.35-0.22941.6366-31.5404-48.370568.3755
590.307-0.18860.52160.4056-0.67531.34360.4011.5778-0.25380.7762-0.31010.96480.7619-3.35330.0860.9351-0.0665-0.20281.2758-0.33032.1276-32.4995-59.150867.4999
603.4985-4.83853.596.6838-4.96253.68361.6806-1.8016-1.5913-1.3036-0.94672.83720.35532.11890.30651.1584-0.2988-0.02342.0043-0.632.4045-21.9408-68.035960.8888
610.20830.12890.46371.87450.03991.07541.29880.6954-2.01780.1163-1.4211-0.27830.4673-0.51910.11941.07760.24640.14521.396-0.52921.872-17.4382-67.375467.9782
620.43350.613-0.1611.44470.01940.13810.11060.6889-1.1774-0.0816-0.24220.9763-0.4114-0.2862-0.00451.35310.2723-0.11411.4216-0.44731.5874-25.8927-59.453161.7243
632.4252-1.644-0.78322.16281.04770.43590.01480.9131-0.5087-0.6474-0.1077-0.2659-0.2981-0.49440.00340.9972-0.22070.20071.2786-0.32271.6515-17.8051-60.456865.2406
641.20580.74471.15623.54621.00181.0557-0.4396-0.9415-0.58220.6067-0.1656-0.02350.6814-0.64050.00242.1402-0.07420.00951.93960.12861.4005-66.714817.5496188.9853
651.25010.4165-1.34330.7166-0.2541.49430.8304-1.0828-0.72760.2536-0.2-1.60141.25690.558-0.00072.5107-0.0956-0.07271.575-0.03941.3952-59.979223.7428180.3224
661.32141.3285-0.32221.5266-0.32820.07910.5614-0.86263.38950.28220.57160.22620.0291-1.1340.6832.13030.0187-0.07791.3974-0.15091.3923-68.337627.4509180.482
672.59782.429-0.86742.3108-0.15942.90660.2422-0.18830.64650.6341-0.5344-0.50580.38440.5913-02.4054-0.07910.10251.6504-0.02151.4415-68.475118.2139184.4044
684.2301-0.42631.28552.3781-0.42390.98330.72410.7756-0.9609-0.1408-0.39550.05810.4408-0.5392-0.00052.097-0.1440.18891.75840.1531.497-98.502711.6553179.0987
692.1629-0.3232-2.40261.2905-0.3062.945-1.0739-2.38050.71120.55490.7578-0.2017-0.4107-0.0502-0.00332.0756-0.25920.06711.19070.08641.4765-96.654414.2379183.3773
700.8727-1.08020.56891.4411-0.75290.37081.04860.85370.9111-2.5811-1.30110.65770.4632-0.1067-0.00472.1170.48140.13892.2899-0.13591.5018-44.7397-25.6435154.5287
713.1073.82561.75554.7032.17030.9954-1.03653.2157-1.607-0.40281.0207-2.3030.90480.60970.24531.3090.10980.46172.3615-0.00971.5414-30.1014-38.5755147.1692
720.2024-0.56410.54761.5633-1.51221.4398-0.5425-0.8387-0.93730.65310.6099-1.394-0.598-0.21320.00231.5278-0.12570.22911.8915-0.11291.5735-35.2184-40.1477159.9575
731.84770.221-0.15972.8835-1.68451.02950.01480.7932-2.0813-1.2937-0.0192-0.06120.10390.5750.00021.7679-0.3483-0.1142.13-0.09771.7718-40.7391-39.5603153.1674
740.5738-1.46410.80864.1054-2.61671.8073-0.4040.0435-0.4771-0.9523-0.4807-0.569-0.52850.386-0.00351.7529-0.25920.06882.0483-0.14271.4742-39.793-31.4518159.0539
750.89940.5005-0.02221.81221.35291.4354-0.8105-1.59730.12850.40760.7523-0.2145-0.14481.01580.00041.8698-0.1494-0.05681.85550.1311.2519-54.8995-17.6518161.8268
762.9537-2.90020.80792.7983-0.65671.2045-0.21440.66252.8737-0.8673-0.2587-2.2269-0.82280.617-0.0522.3815-0.53680.24931.7383-0.06651.4192-54.0999-9.0278157.0648
774.8499-0.6165-1.1524.5634-3.51083.0360.09890.5751.2537-0.19820.1593-0.39480.07010.2209-0.00192.2402-0.21840.06751.4128-0.13841.2477-62.4094-10.6533157.6321
781.7956-0.08440.55270.08020.3922.7950.08221.09141.1798-1.590.0012.3062-0.5584-1.45590.00251.85740.4739-0.12881.4778-0.05191.95570.234-36.758158.4591
796.06180.45442.53942.8903-2.57966.61140.3418-0.12170.27510.1922-0.41790.9729-1.9203-0.1495-0.03651.34270.309-0.09980.5628-0.12931.49698.073-41.823868.0322
802.2221-1.4513-1.12371.15510.68380.8249-0.12560.1942-0.206-0.7591-0.47320.1207-0.0701-0.3235-3.7962.10450.9645-0.2257-0.1671-0.14321.64122.4353-34.959666.8244
813.51870.639-0.98323.20972.37462.30330.31810.65540.5985-0.9189-0.23790.8515-1.0995-0.341401.31840.3619-0.25160.7466-0.03681.68016.8189-39.991556.8433
822.5262.2321-0.95642.111-0.99780.55170.05061.0571-0.1337-1.24271.16970.2559-0.25981.68460.20792.37120.5022-0.42512.8997-0.59151.425419.9568-47.983525.7677
833.85681.1197-1.50492.3218-2.07942.8786-0.05151.5211-0.7148-0.9028-0.22510.7210.362-1.0511-0.00032.42130.2796-0.55122.2256-0.19811.872111.215-45.133228.1851
842.91242.49331.10782.12760.81931.3885-1.02020.0709-0.1643-1.43852.41411.2953-0.64470.8948-0.00063.16180.3931-0.25742.47050.23481.87513.9264-39.653619.4772
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 90 )
2X-RAY DIFFRACTION2chain 'A' and (resid 91 through 101 )
3X-RAY DIFFRACTION3chain 'A' and (resid 102 through 128 )
4X-RAY DIFFRACTION4chain 'A' and (resid 129 through 139 )
5X-RAY DIFFRACTION5chain 'A' and (resid 140 through 214 )
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 17 )
7X-RAY DIFFRACTION7chain 'B' and (resid 18 through 51 )
8X-RAY DIFFRACTION8chain 'B' and (resid 52 through 106 )
9X-RAY DIFFRACTION9chain 'B' and (resid 107 through 119 )
10X-RAY DIFFRACTION10chain 'B' and (resid 120 through 134 )
11X-RAY DIFFRACTION11chain 'B' and (resid 135 through 157 )
12X-RAY DIFFRACTION12chain 'B' and (resid 158 through 202 )
13X-RAY DIFFRACTION13chain 'B' and (resid 203 through 215 )
14X-RAY DIFFRACTION14chain 'C' and (resid 1 through 14 )
15X-RAY DIFFRACTION15chain 'C' and (resid 15 through 26 )
16X-RAY DIFFRACTION16chain 'C' and (resid 27 through 88 )
17X-RAY DIFFRACTION17chain 'C' and (resid 89 through 140 )
18X-RAY DIFFRACTION18chain 'C' and (resid 141 through 154 )
19X-RAY DIFFRACTION19chain 'C' and (resid 155 through 182 )
20X-RAY DIFFRACTION20chain 'D' and (resid 1 through 25 )
21X-RAY DIFFRACTION21chain 'D' and (resid 26 through 75 )
22X-RAY DIFFRACTION22chain 'D' and (resid 76 through 90 )
23X-RAY DIFFRACTION23chain 'D' and (resid 91 through 113 )
24X-RAY DIFFRACTION24chain 'D' and (resid 114 through 128 )
25X-RAY DIFFRACTION25chain 'D' and (resid 129 through 150 )
26X-RAY DIFFRACTION26chain 'D' and (resid 151 through 188 )
27X-RAY DIFFRACTION27chain 'D' and (resid 189 through 214 )
28X-RAY DIFFRACTION28chain 'E' and (resid 1 through 33 )
29X-RAY DIFFRACTION29chain 'E' and (resid 34 through 51 )
30X-RAY DIFFRACTION30chain 'E' and (resid 52 through 87 )
31X-RAY DIFFRACTION31chain 'E' and (resid 88 through 119 )
32X-RAY DIFFRACTION32chain 'E' and (resid 120 through 134 )
33X-RAY DIFFRACTION33chain 'E' and (resid 135 through 168 )
34X-RAY DIFFRACTION34chain 'E' and (resid 169 through 215 )
35X-RAY DIFFRACTION35chain 'F' and (resid 1 through 61 )
36X-RAY DIFFRACTION36chain 'F' and (resid 62 through 75 )
37X-RAY DIFFRACTION37chain 'F' and (resid 76 through 113 )
38X-RAY DIFFRACTION38chain 'F' and (resid 114 through 128 )
39X-RAY DIFFRACTION39chain 'F' and (resid 129 through 188 )
40X-RAY DIFFRACTION40chain 'F' and (resid 189 through 214 )
41X-RAY DIFFRACTION41chain 'G' and (resid 1 through 17 )
42X-RAY DIFFRACTION42chain 'G' and (resid 18 through 33 )
43X-RAY DIFFRACTION43chain 'G' and (resid 34 through 87 )
44X-RAY DIFFRACTION44chain 'G' and (resid 88 through 106 )
45X-RAY DIFFRACTION45chain 'G' and (resid 107 through 134 )
46X-RAY DIFFRACTION46chain 'G' and (resid 135 through 215 )
47X-RAY DIFFRACTION47chain 'H' and (resid 1 through 17 )
48X-RAY DIFFRACTION48chain 'H' and (resid 18 through 33 )
49X-RAY DIFFRACTION49chain 'H' and (resid 34 through 134 )
50X-RAY DIFFRACTION50chain 'H' and (resid 135 through 157 )
51X-RAY DIFFRACTION51chain 'H' and (resid 158 through 168 )
52X-RAY DIFFRACTION52chain 'H' and (resid 169 through 184 )
53X-RAY DIFFRACTION53chain 'H' and (resid 185 through 202 )
54X-RAY DIFFRACTION54chain 'H' and (resid 203 through 215 )
55X-RAY DIFFRACTION55chain 'I' and (resid 1 through 26 )
56X-RAY DIFFRACTION56chain 'I' and (resid 27 through 46 )
57X-RAY DIFFRACTION57chain 'I' and (resid 47 through 68 )
58X-RAY DIFFRACTION58chain 'I' and (resid 69 through 119 )
59X-RAY DIFFRACTION59chain 'I' and (resid 120 through 131 )
60X-RAY DIFFRACTION60chain 'I' and (resid 132 through 140 )
61X-RAY DIFFRACTION61chain 'I' and (resid 141 through 154 )
62X-RAY DIFFRACTION62chain 'I' and (resid 155 through 163 )
63X-RAY DIFFRACTION63chain 'I' and (resid 164 through 182 )
64X-RAY DIFFRACTION64chain 'J' and (resid 1 through 26 )
65X-RAY DIFFRACTION65chain 'J' and (resid 27 through 46 )
66X-RAY DIFFRACTION66chain 'J' and (resid 47 through 58 )
67X-RAY DIFFRACTION67chain 'J' and (resid 59 through 102 )
68X-RAY DIFFRACTION68chain 'J' and (resid 103 through 154 )
69X-RAY DIFFRACTION69chain 'J' and (resid 155 through 182 )
70X-RAY DIFFRACTION70chain 'K' and (resid 1 through 14 )
71X-RAY DIFFRACTION71chain 'K' and (resid 15 through 26 )
72X-RAY DIFFRACTION72chain 'K' and (resid 27 through 46 )
73X-RAY DIFFRACTION73chain 'K' and (resid 47 through 68 )
74X-RAY DIFFRACTION74chain 'K' and (resid 69 through 88 )
75X-RAY DIFFRACTION75chain 'K' and (resid 89 through 119 )
76X-RAY DIFFRACTION76chain 'K' and (resid 120 through 140 )
77X-RAY DIFFRACTION77chain 'K' and (resid 141 through 182 )
78X-RAY DIFFRACTION78chain 'L' and (resid 1 through 25 )
79X-RAY DIFFRACTION79chain 'L' and (resid 26 through 61 )
80X-RAY DIFFRACTION80chain 'L' and (resid 62 through 75 )
81X-RAY DIFFRACTION81chain 'L' and (resid 76 through 113 )
82X-RAY DIFFRACTION82chain 'L' and (resid 114 through 139 )
83X-RAY DIFFRACTION83chain 'L' and (resid 140 through 188 )
84X-RAY DIFFRACTION84chain 'L' and (resid 189 through 214 )

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