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- PDB-6n3p: Crosslinked AcpP=FabZ complex from E. coli Type II FAS -

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Basic information

Entry
Database: PDB / ID: 6n3p
TitleCrosslinked AcpP=FabZ complex from E. coli Type II FAS
Components
  • 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
  • Acyl carrier protein
KeywordsBIOSYNTHETIC PROTEIN / Fatty acid biosynthsis / FAS / dehydratase / crosslinking / acyl carrier protein / ACP / FabZ / AcpP / E. coli
Function / homology
Function and homology information


: / : / : / : / : / 3-hydroxyacyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity / lipid biosynthetic process / lipid A biosynthetic process / acyl binding ...: / : / : / : / : / 3-hydroxyacyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity / lipid biosynthetic process / lipid A biosynthetic process / acyl binding / acyl carrier activity / phosphopantetheine binding / fatty acid biosynthetic process / response to xenobiotic stimulus / lipid binding / identical protein binding / membrane / cytosol / cytoplasm
Similarity search - Function
Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabZ / Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ / FabA-like domain / Hotdog Thioesterase / Thiol Ester Dehydrase; Chain A / HotDog domain superfamily / Acyl carrier protein (ACP) / Phosphopantetheine attachment site / Phosphopantetheine attachment site. / Phosphopantetheine attachment site ...Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabZ / Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ / FabA-like domain / Hotdog Thioesterase / Thiol Ester Dehydrase; Chain A / HotDog domain superfamily / Acyl carrier protein (ACP) / Phosphopantetheine attachment site / Phosphopantetheine attachment site. / Phosphopantetheine attachment site / ACP-like superfamily / Carrier protein (CP) domain profile. / Phosphopantetheine binding ACP domain / Roll / Alpha Beta
Similarity search - Domain/homology
Chem-XLN / 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ / Acyl carrier protein / Acyl carrier protein / 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.5 Å
AuthorsSmith, J.L. / Dodge, G.J.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK)DK042303 United States
CitationJournal: Proc. Natl. Acad. Sci. U.S.A. / Year: 2019
Title: Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Authors: Dodge, G.J. / Patel, A. / Jaremko, K.L. / McCammon, J.A. / Smith, J.L. / Burkart, M.D.
History
DepositionNov 15, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 13, 2019Provider: repository / Type: Initial release
Revision 1.1Mar 27, 2019Group: Data collection / Database references / Category: citation
Item: _citation.journal_abbrev / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Apr 10, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3Dec 25, 2019Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / struct_conn
Item: _pdbx_audit_support.funding_organization / _struct_conn.pdbx_leaving_atom_flag
Revision 1.4Oct 11, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _struct_conn.pdbx_value_order / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _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
Revision 1.5Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
B: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
C: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
D: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
E: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
F: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
G: Acyl carrier protein
H: Acyl carrier protein
I: Acyl carrier protein
J: Acyl carrier protein
K: Acyl carrier protein
L: Acyl carrier protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)159,42118
Polymers156,68212
Non-polymers2,7396
Water1,04558
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration, light scattering, SEC-MALS
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)65.136, 136.185, 152.272
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain G and resid 3 through 72)
21(chain H and resid 3 through 72)
31(chain I and resid 3 through 72)
41(chain J and resid 3 through 72)
51(chain K and resid 3 through 72)
61(chain L and resid 3 through 72)
12(chain A and resid 6 through 148)
22(chain B and resid 6 through 148)
32(chain C and resid 6 through 148)
42(chain D and resid 6 through 148)
52(chain E and resid 6 through 148)
62(chain F and resid 6 through 148)

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ILEILEILEILE(chain G and resid 3 through 72)GG3 - 726 - 75
21ILEILEILEILE(chain H and resid 3 through 72)HH3 - 726 - 75
31ILEILEILEILE(chain I and resid 3 through 72)II3 - 726 - 75
41ILEILEILEILE(chain J and resid 3 through 72)JJ3 - 726 - 75
51ILEILEILEILE(chain K and resid 3 through 72)KK3 - 726 - 75
61ILEILEILEILE(chain L and resid 3 through 72)LL3 - 726 - 75
12HISHISSERSER(chain A and resid 6 through 148)AA6 - 1489 - 151
22HISHISSERSER(chain B and resid 6 through 148)BB6 - 1489 - 151
32HISHISSERSER(chain C and resid 6 through 148)CC6 - 1489 - 151
42HISHISSERSER(chain D and resid 6 through 148)DD6 - 1489 - 151
52HISHISSERSER(chain E and resid 6 through 148)EE6 - 1489 - 151
62HISHISSERSER(chain F and resid 6 through 148)FF6 - 1489 - 151

NCS ensembles :
ID
1
2

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Components

#1: Protein
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ / (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxymyristoyl-ACP dehydrase / ...(3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxymyristoyl-ACP dehydrase / Beta-hydroxyacyl-ACP dehydratase


Mass: 17327.197 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: fabZ / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: B7MBG1, UniProt: P0A6Q6*PLUS, 3-hydroxyacyl-[acyl-carrier-protein] dehydratase
#2: Protein
Acyl carrier protein / ACP


Mass: 8786.522 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: acpP / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B7MJ81, UniProt: P0A6A8*PLUS
#3: Chemical
ChemComp-XLN / N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide


Mass: 456.491 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C17H33N2O8PS
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 58 / Source method: isolated from a natural source / Formula: H2O
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: 2.17 Å3/Da / Density % sol: 43.22 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 100 mM Bis-Tris pH 6.5, 200 mM MgCl2, 19% PEG 3350, 1:1 mix of 9.5 mg/mL protein and reservoir solution.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 7, 2018
RadiationMonochromator: Double crystal cryo-cooled Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.41→49.49 Å / Num. obs: 53399 / % possible obs: 99.8 % / Redundancy: 6.5 % / Biso Wilson estimate: 66.88 Å2 / CC1/2: 0.992 / Rmerge(I) obs: 0.218 / Rpim(I) all: 0.093 / Rrim(I) all: 0.238 / Net I/σ(I): 6.8 / Num. measured all: 344635 / Scaling rejects: 863
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.41-2.486.72.7033014544870.3031.132.9331.398
9.92-49.495.50.07348198730.9960.0320.07917.698.9

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
PHENIXrefinement
XDSdata reduction
Aimless0.7.2data scaling
PHASERphasing
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1U1Z

1u1z


Resolution: 2.5→49.495 Å / SU ML: 0.54 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 32.43 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2568 3390 3.75 %
Rwork0.2097 86942 -
obs0.2115 90332 99.82 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 232.91 Å2 / Biso mean: 81.5365 Å2 / Biso min: 33.65 Å2
Refinement stepCycle: final / Resolution: 2.5→49.495 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10369 0 348 58 10775
Biso mean--78.86 62.31 -
Num. residues----1314
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11G4246X-RAY DIFFRACTION15.89TORSIONAL
12H4246X-RAY DIFFRACTION15.89TORSIONAL
13I4246X-RAY DIFFRACTION15.89TORSIONAL
14J4246X-RAY DIFFRACTION15.89TORSIONAL
15K4246X-RAY DIFFRACTION15.89TORSIONAL
16L4246X-RAY DIFFRACTION15.89TORSIONAL
21A2050X-RAY DIFFRACTION15.89TORSIONAL
22B2050X-RAY DIFFRACTION15.89TORSIONAL
23C2050X-RAY DIFFRACTION15.89TORSIONAL
24D2050X-RAY DIFFRACTION15.89TORSIONAL
25E2050X-RAY DIFFRACTION15.89TORSIONAL
26F2050X-RAY DIFFRACTION15.89TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 24

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.5001-2.53580.52281400.39693564370499
2.5358-2.57360.43771430.389636263769100
2.5736-2.61380.41941430.368536963839100
2.6138-2.65670.381360.355235683704100
2.6567-2.70250.35771440.336836343778100
2.7025-2.75160.32831430.327536053748100
2.7516-2.80450.36361430.319936333776100
2.8045-2.86180.37991420.310736163758100
2.8618-2.9240.33971380.310236133751100
2.924-2.9920.35971450.326536543799100
2.992-3.06680.40221440.33136273771100
3.0668-3.14970.39171420.33836073749100
3.1497-3.24240.35631440.319436253769100
3.2424-3.3470.30191380.261236283766100
3.347-3.46660.26711420.221536263768100
3.4666-3.60540.27311410.192536223763100
3.6054-3.76940.21991390.179136393778100
3.7694-3.96810.21521400.16636133753100
3.9681-4.21660.21731340.166236073741100
4.2166-4.54190.17771470.132536293776100
4.5419-4.99860.17011410.130636543795100
4.9986-5.7210.24281400.17536113751100
5.721-7.20430.27321410.206636413782100
7.2043-49.50420.18651400.170436043744100
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)
13.78852.22851.61243.01952.31123.17890.19520.18630.0719-0.26560.04360.1128-0.51430.1096-0.12120.47670.03030.01520.466-0.02530.45687.80995.220621.0813
21.94521.3865-2.55084.6798-1.2815.09180.23031.00780.2752-0.8581-0.10360.60450.5146-0.0495-0.01180.4970.0235-0.09540.4597-0.08910.47732.2245-3.603914.2093
33.67090.66812.25271.1037-0.96882.7253-0.1414-0.15390.20160.06570.1237-0.0128-0.21070.14650.03850.42580.00490.01990.4216-0.07610.426511.1711-3.200825.846
41.8256-0.519-0.73242.80140.39262.49260.0624-0.12050.1535-0.1140.0632-0.36510.11040.00920.01650.5674-0.0375-0.02260.5791-0.05110.55039.0246-11.923926.6075
53.79480.024-4.97171.3578-0.13166.0426-0.2120.6808-0.9629-0.09-0.15050.05920.4091-0.87140.20370.6284-0.00810.00280.8209-0.12890.7629-0.3357-9.348520.7541
65.8295-1.8463-2.10272.76331.50033.0770.18670.10870.05460.1067-0.1698-0.0570.1083-0.71570.01020.4423-0.0299-0.00310.68080.00460.4991.4697-10.462325.2086
75.77650.0798-2.82046.2051-1.96331.93210.7486-1.3055-0.33240.7799-0.3417-0.83950.45872.17250.05590.6202-0.0437-0.10210.750.11380.596828.3204-13.21848.9434
83.2957-0.32490.25373.96-2.32953.0887-0.19810.23470.7518-0.3873-0.0813-0.11980.08690.01220.43190.4430.0195-0.00030.42840.02280.380124.199-7.29638.1681
93.8192.34141.31573.21433.13954.03420.1962-0.3061-0.76740.1262-0.6915-1.12720.3586-0.52740.49670.6658-0.01380.13640.53680.02090.58920.6946-20.185351.0971
100.29-0.79930.19943.42760.0991.57120.0276-0.0624-0.0568-0.01880.06760.2825-0.1096-0.2506-0.05450.47530.01410.05160.50340.02380.495315.3429-6.644740.7407
110.5471-0.17610.64471.6118-1.82332.4203-0.13051.0574-0.57290.3206-0.8081-0.46070.15472.82440.25850.83770.15780.04471.2216-0.02340.886530.7849-23.855634.8902
123.5371-0.4598-1.15943.25311.66313.7010.33410.13120.1693-0.1209-0.31280.12560.031-0.30890.04960.4925-0.1050.03930.53460.0170.34799.3126-12.060638.1514
133.1196-1.3985-0.7223.28013.43084.82650.11970.2633-0.69760.0774-0.3960.59580.2378-0.03830.47650.53990.0446-0.0140.680.05610.588613.4154-20.775844.0269
144.4035-4.0085-2.00319.91747.127.63290.2040.40260.10041.0675-0.3681-0.70780.7172-0.56650.20620.5264-0.07660.03390.5050.04190.565911.7549-20.063642.0433
154.8663-3.9557-2.77055.69925.43955.3730.26631.18910.43090.2508-0.3529-0.0570.5398-0.93860.33160.5378-0.10110.06150.51220.03410.429212.5413-18.382137.506
163.81160.99450.52236.3496-0.6824.91390.0237-0.34460.1621-0.0849-0.42030.2904-0.709-0.14770.20840.5677-0.0391-0.04840.4697-0.02840.394224.479526.137925.7315
174.6132-0.27771.29423.2802-2.4078.5353-0.45450.04970.6419-0.54750.5131-0.0995-1.14550.2594-0.12910.7938-0.0292-0.0150.4428-0.01570.588932.299133.250820.3168
185.24370.9190.29120.52511.36184.47140.5620.74560.7966-0.4924-0.1560.98770.4516-0.3643-0.39590.51650.0377-0.00760.69380.02430.591134.55811.614429.3729
192.34281.20431.35351.15630.19732.02610.0374-0.0203-0.3215-0.56250.250.2066-0.0147-0.0066-0.23960.59440.0006-0.0080.50450.05860.425132.507718.487919.0287
201.3028-1.805-0.88443.65861.31130.60370.38030.8559-0.0121-0.6116-0.74612.61670.5958-0.4052-0.04550.93120.01-0.14570.5935-0.02921.33813.921728.220514.3759
212.58320.74340.23462.4081-0.41942.3120.06230.01980.3018-0.4314-0.1458-0.0823-0.19450.20690.05210.759-0.0320.12070.53060.02950.59735.020323.093812.8646
224.98470.16420.2214.2438-0.12722.8507-0.07230.37490.1444-0.5727-0.15530.0288-0.45550.32230.01140.8067-0.03920.07230.43710.00770.378633.283725.290310.5844
235.11281.30070.34655.48273.40897.4530.8117-0.1575-1.08160.1685-0.0887-0.39580.87150.0588-0.22990.53610.0587-0.04880.45990.03050.678832.6446-11.277712.8641
241.1833-1.5362-0.59891.89770.61713.52040.0274-0.00780.6207-0.27830.1069-0.00470.0548-0.0306-0.18290.48070.008-0.00490.5439-0.00860.559532.04270.490220.1478
253.810.3866-4.14393.716-0.7294.7859-1.10410.5111-1.2755-0.4436-0.02470.09080.45610.30130.5210.71710.11590.07450.7963-0.05990.503933.8451-8.39574.0833
261.8723-0.2272-1.20231.53281.77851.65030.0585-0.24050.228-0.19570.01410.08530.0005-0.2201-0.04290.51930.00480.03180.5421-0.01230.443326.72594.683113.8416
274.77342.14282.35126.08834.40383.49920.3407-0.179-1.37330.69780.2851-0.42251.3310.2572-0.6980.5790.00940.11660.64770.0340.620548.3184-3.845316.0117
285.4964-3.95475.88253.0924-4.32826.3138-0.2974-1.32170.5611-0.35840.4916-0.3919-0.0747-1.7089-0.00270.78420.01760.05960.6848-0.04720.532541.65369.3311.237
295.1364.0991-3.14766.9753-3.57828.5413-0.3270.4530.7776-0.82850.81460.1851-0.0081-0.4596-0.43420.57480.0475-0.0090.49490.00660.526321.91910.68645.9583
304.70552.289-5.1632.5929-1.06256.68220.3633-1.0320.168-0.3378-0.4127-0.2428-0.71040.75690.17570.65950.01430.0390.6321-0.00740.697135.23181.49972.6742
311.85530.72211.77123.05660.06472.77830.7308-0.40451.1434-0.178-0.3919-0.30390.20920.143-0.44550.65030.01660.12280.47820.05080.510435.07394.77553.1072
327.8408-0.1453.67090.5944-0.8372.7822-0.30771.116-0.066-0.25410.122-0.3698-0.10890.85710.32620.6647-0.01410.11660.6614-0.00220.48636.49786.99576.3979
338.01972.94971.22836.2203-1.38526.8914-0.2460.80710.1425-0.55580.0876-0.5554-0.02620.7624-0.15090.5148-0.04010.14030.6772-0.08180.76249.885611.538635.3679
347.19291.14291.3552.6842.54932.3827-0.1556-0.7477-0.44830.32920.03550.0038-0.2138-0.1380.05910.4243-0.01310.04240.4972-0.02840.46137.58619.018238.6247
357.9987-2.04795.52414.1367-3.54265.13270.26810.17520.64220.8081-0.1079-1.5965-0.92961.11940.18830.41860.0025-0.05820.5186-0.07650.850952.919218.593342.472
362.01641.26920.4551.69140.39512.19570.03990.0981-0.0032-0.06610.02660.1152-0.01260.0528-0.00460.4641-0.0126-0.02050.456-0.02160.499635.696717.455641.1746
374.36560.5497-0.71520.3132-0.51452.9097-0.53550.1556-0.52870.32680.3756-0.43290.6110.03510.22960.66-0.08120.09050.5982-0.02740.80343.47784.371450.6713
383.9628-1.02620.67943.4193-0.21861.62340.1064-0.4088-0.13270.06780.1499-0.32090.1248-0.0365-0.11290.4447-0.0284-0.05610.4283-0.09730.578740.791722.118349.3647
392.09190.3272-0.62212.5397-0.71284.43-0.1162-0.4558-0.12730.69760.09370.61770.0321-0.33260.1050.366-0.1554-0.0930.5298-0.01040.387540.893714.792752.387
406.4546-1.2556-5.77566.24560.28458.00580.4309-0.2155-0.37340.1824-0.32871.99330.3132-1.95910.14460.518-0.11720.07040.8246-0.06020.78066.497712.177549.9662
413.1902-1.2144-0.73842.05111.27134.20510.11990.05270.52260.28190.06080.05830.10860.7404-0.05750.4621-0.038-0.05030.469-0.0440.45517.592113.051643.3334
424.0348-1.514-0.59188.30346.29716.93940.3013-0.6595-0.02130.3024-1.06720.8788-0.0431-0.80270.63090.4125-0.03860.09360.5984-0.11990.50811.614711.873758.6287
431.88021.7352-1.51112.88790.52763.77950.1041-0.22190.18650.13460.2716-0.39080.44080.1543-0.09120.61750.0228-0.01850.5998-0.03070.683129.36611.721744.271
441.9835-0.828-0.29992.03091.49981.09050.2973-0.0720.0886-0.37090.00260.0965-0.3510.2788-0.08670.44120.03020.01970.5590.00430.497318.399217.315152.9608
455.74571.412-1.21162.07830.47681.4875-0.5740.83261.12280.33050.13380.0465-0.35810.31380.42640.52090.04720.00470.57550.020.493518.488726.067749.2423
466.11452.93772.39595.72292.07315.20970.1238-1.1803-0.34640.4673-0.2164-0.46080.3948-0.23740.21860.67180.1456-0.06680.53490.04170.541429.62125.576657.5834
471.005-0.9923-0.39522.44461.91351.98130.2094-0.3080.32340.6201-0.1097-0.68850.0401-0.03630.05730.65470.04180.02780.7292-0.06730.655518.907117.442760.7671
482.8752-0.41-0.21695.9281-0.92093.51990.02970.06530.16940.37380.0140.069-0.41130.0870.0010.5641-0.08390.04620.6253-0.06470.495522.427219.180557.5744
493.95670.205-1.43680.4017-1.60396.6787-0.6935-1.78490.36131.5598-0.4598-0.01642.5470.8391-0.46541.29020.0671-0.19011.098-0.32431.112936.02635.851373.2549
505.59041.23612.97191.9292.00845.36140.14530.4370.2181-0.10111.0862-1.2708-0.79811.4925-0.62690.8184-0.1922-0.00510.9778-0.17691.263638.442740.852562.6653
515.380.9350.37284.54670.67582.21010.3413-0.8787-0.18461.6351-0.2569-1.22010.89330.0850.09651.1791-0.15440.0970.8061-0.16771.000627.677733.0867.2412
525.1921-0.3367-1.48314.9007-2.09666.26120.1192-0.15380.71120.8497-0.44811.03530.4885-1.47430.5211.1188-0.16110.17490.948-0.30311.23524.614342.450769.1621
532.670.13630.18578.2601-0.5461.4958-0.51881.1301-0.5813-0.90490.2613-0.7469-0.55271.8597-0.1520.8388-0.1333-0.09480.9932-0.0690.633831.790821.8426-15.9737
544.74980.0365-3.85680.92181.71046.4068-0.1709-0.1427-0.0806-0.64210.08710.92670.05021.11680.16910.9299-0.1493-0.21540.5989-0.03880.523323.772917.9383-19.0984
558.61680.0016-6.21028.31493.29985.78630.38730.27290.25250.74880.3817-0.78622.3175-1.7198-0.23510.895-0.01230.0230.77120.29230.732820.039715.0901-11.9918
567.52770.7074-2.81985.9138-1.95769.9871-0.435-0.16790.7327-0.28570.1696-0.1040.13291.21290.12610.9056-0.0166-0.10670.84770.02710.571126.757825.9653-5.9728
575.26051.9372-0.8142.11210.06050.4915-0.6944-1.63360.7412-0.14290.49390.3634-0.33812.21580.08221.38330.0992-0.14970.9051-0.14250.745426.8935.7262-8.9114
582.8041-0.68680.19721.9436-1.76981.7075-0.3675-0.92690.54052.2146-0.1037-0.4052-1.0994-1.26770.14481.22490.27750.00520.7197-0.01790.837316.836629.6961-10.4517
599.59161.182-1.54294.65441.53929.5425-0.42451.31241.58230.18590.24760.9137-1.5133-0.42150.22051.04290.0289-0.08450.50620.08830.605923.993233.5707-17.8487
609.03321.4756-3.11054.1733-1.99534.7619-0.0321.02640.5878-1.09260.420.5942-0.11910.0531-0.29450.7081-0.1256-0.12550.63560.12660.74452.5679-35.186813.5887
614.10113.06841.42834.6042-0.63224.0865-0.29370.25660.5663-0.03310.33830.5664-0.29290.46990.00810.6127-0.0044-0.0180.6451-0.01570.67339.1842-33.968121.0599
625.87730.78981.0464.3791-0.82096.40780.6674-0.54070.33050.42390.1608-0.0385-0.2905-0.6388-0.78220.5823-0.07010.13730.5441-0.0230.79052.3189-40.089527.6851
633.9157-0.4141-2.69398.16551.74342.4370.18160.43340.34870.63460.7949-0.4726-0.6245-0.6143-0.03791.0026-0.04890.13481.0386-0.02840.59436.079518.237776.2287
644.14563.52962.18716.2564-0.73766.0472-0.90730.2371-0.05470.0785-0.28470.38530.204-0.55130.90441.1704-0.23890.02441.37510.05471.168130.18388.935976.5736
653.31390.5678-1.77261.695-0.57850.9844-0.5322-1.5219-0.37261.09740.2246-0.54820.58860.02610.0881.43170.1605-0.14111.40850.28111.186339.51275.070275.1588
668.8864-1.1879-1.06892.46-1.84712.23380.69940.3063-0.1609-0.5464-0.14280.205-0.34590.7563-0.0520.8973-0.0606-0.09781.16090.32220.979242.220715.23267.2434
674.2001-4.84061.79075.6441-1.71252.66641.143-0.01842.1329-0.6284-1.1858-1.3216-0.16262.09530.01192.26780.02220.27721.22240.22550.987948.160722.131869.4689
689.0653-0.01661.28132.19130.58141.8660.21071.0363-0.6766-1.35210.7358-1.8019-0.50572.5015-1.65751.4124-0.06630.13541.48890.06361.010251.636211.074472.4867
697.6875-3.36953.11241.471-1.37581.26880.7897-1.86920.20020.28511.5335-1.0423-0.58240.5505-1.05071.8794-0.6312-0.09911.3058-0.2190.864846.398217.079879.5063
708.23655.89075.90634.7382.86368.9336-0.18490.03250.45530.5327-0.241-0.91030.22150.52790.20650.8983-0.08670.01070.9982-0.19170.9795-24.4914-30.731135.8812
713.84380.80060.65653.59020.87262.1743-0.03630.5876-2.0073-0.0625-0.54290.05390.4475-0.66750.59870.7935-0.1257-0.09990.8217-0.22480.9959-15.4134-25.249938.8605
723.4102-3.66392.38264.536-3.49513.20630.16790.95460.2212-0.2212-0.5819-0.48540.59841.0470.6871.1558-0.0724-0.04761.2520.36890.8125-10.4405-25.696345.7332
737.80036.3577-0.54417.7891-1.245.42821.9802-1.7097-0.35992.6626-1.96010.227-0.7031.0068-0.47061.306-0.54040.02921.436-0.13241.0151-14.8428-18.687248.8834
743.6983.78781.98663.84111.37937.67030.28660.353-0.3845-0.1936-0.3937-0.34920.06261.2444-0.19140.5566-0.03940.05440.8556-0.0720.8296-12.0529-15.330434.9266
755.3875-0.5204-0.83314.92765.37715.92630.72371.5081-0.0652-1.59860.9395-1.0927-1.067-1.3733-1.17160.6457-0.07590.14240.9790.01851.3249-20.3987-15.160328.953
769.69238.9711-1.23059.0345-3.5838.4142-0.81460.4271.17120.5203-0.35923.30170.19520.34290.39641.0552-0.10920.56380.9882-0.3411.5926-20.2575-8.106738.6556
775.260.58710.46346.3767-0.1629.0310.8822-1.00911.13510.56731.10122.1472-0.1323-2.3747-1.76270.6697-0.1090.12590.97330.12921.3827-25.5578-17.206836.7742
784.59845.2896-3.76536.5508-4.37833.053-0.35380.2498-0.15010.31570.05440.2611-0.21270.1030.42731.49990.03490.40021.87430.14431.509248.934123.3378-6.8792
791.38240.7862-1.51362.5431-1.01021.59251.3825-1.25051.3103-0.6027-1.4239-1.0252-0.7876-0.37980.28652.1268-0.64470.20761.4039-0.14921.724356.079625.3221.0976
805.4342-0.37771.41473.8878-4.6326.35271.25391.2789-0.0134-0.48440.15740.67151.2446-0.83680.37641.8206-0.67370.55011.3895-0.35141.55949.619212.6467-1.7483
815.4233.6928-0.88833.6371.50584.10080.05890.0519-0.4129-0.5596-0.7813-0.9380.53670.56150.19792.6178-0.27780.5171.32620.11811.600853.0857.6348-9.9262
821.4723-0.12550.86853.222.87493.1774-0.4039-0.59321.9108-1.1353-0.4176-0.3861.7908-0.2728-0.97922.0273-0.72780.60990.79170.31072.74961.163611.1259-1.3866
830.7756-1.70680.98985.6012-1.07791.86010.60840.01460.5125-1.69070.59470.1480.5821-0.45570.18252.4519-0.59290.69611.35260.28082.079659.743517.5104-9.3475
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 6 through 27 )A6 - 27
2X-RAY DIFFRACTION2chain 'A' and (resid 28 through 43 )A28 - 43
3X-RAY DIFFRACTION3chain 'A' and (resid 44 through 89 )A44 - 89
4X-RAY DIFFRACTION4chain 'A' and (resid 90 through 109 )A90 - 109
5X-RAY DIFFRACTION5chain 'A' and (resid 110 through 121 )A110 - 121
6X-RAY DIFFRACTION6chain 'A' and (resid 122 through 149 )A122 - 149
7X-RAY DIFFRACTION7chain 'B' and (resid 5 through 16 )B5 - 16
8X-RAY DIFFRACTION8chain 'B' and (resid 17 through 27 )B17 - 27
9X-RAY DIFFRACTION9chain 'B' and (resid 28 through 36 )B28 - 36
10X-RAY DIFFRACTION10chain 'B' and (resid 37 through 81 )B37 - 81
11X-RAY DIFFRACTION11chain 'B' and (resid 82 through 89 )B82 - 89
12X-RAY DIFFRACTION12chain 'B' and (resid 90 through 109 )B90 - 109
13X-RAY DIFFRACTION13chain 'B' and (resid 110 through 121 )B110 - 121
14X-RAY DIFFRACTION14chain 'B' and (resid 122 through 135 )B122 - 135
15X-RAY DIFFRACTION15chain 'B' and (resid 136 through 149 )B136 - 149
16X-RAY DIFFRACTION16chain 'C' and (resid 5 through 27 )C5 - 27
17X-RAY DIFFRACTION17chain 'C' and (resid 28 through 43 )C28 - 43
18X-RAY DIFFRACTION18chain 'C' and (resid 44 through 52 )C44 - 52
19X-RAY DIFFRACTION19chain 'C' and (resid 53 through 81 )C53 - 81
20X-RAY DIFFRACTION20chain 'C' and (resid 82 through 90 )C82 - 90
21X-RAY DIFFRACTION21chain 'C' and (resid 91 through 121 )C91 - 121
22X-RAY DIFFRACTION22chain 'C' and (resid 122 through 148 )C122 - 148
23X-RAY DIFFRACTION23chain 'D' and (resid 4 through 16 )D4 - 16
24X-RAY DIFFRACTION24chain 'D' and (resid 17 through 27 )D17 - 27
25X-RAY DIFFRACTION25chain 'D' and (resid 28 through 36 )D28 - 36
26X-RAY DIFFRACTION26chain 'D' and (resid 37 through 81 )D37 - 81
27X-RAY DIFFRACTION27chain 'D' and (resid 82 through 89 )D82 - 89
28X-RAY DIFFRACTION28chain 'D' and (resid 90 through 97 )D90 - 97
29X-RAY DIFFRACTION29chain 'D' and (resid 98 through 109 )D98 - 109
30X-RAY DIFFRACTION30chain 'D' and (resid 110 through 121 )D110 - 121
31X-RAY DIFFRACTION31chain 'D' and (resid 122 through 135 )D122 - 135
32X-RAY DIFFRACTION32chain 'D' and (resid 136 through 149 )D136 - 149
33X-RAY DIFFRACTION33chain 'E' and (resid 5 through 16 )E5 - 16
34X-RAY DIFFRACTION34chain 'E' and (resid 17 through 27 )E17 - 27
35X-RAY DIFFRACTION35chain 'E' and (resid 28 through 36 )E28 - 36
36X-RAY DIFFRACTION36chain 'E' and (resid 37 through 82 )E37 - 82
37X-RAY DIFFRACTION37chain 'E' and (resid 83 through 96 )E83 - 96
38X-RAY DIFFRACTION38chain 'E' and (resid 97 through 135 )E97 - 135
39X-RAY DIFFRACTION39chain 'E' and (resid 136 through 150 )E136 - 150
40X-RAY DIFFRACTION40chain 'F' and (resid 5 through 16 )F5 - 16
41X-RAY DIFFRACTION41chain 'F' and (resid 17 through 27 )F17 - 27
42X-RAY DIFFRACTION42chain 'F' and (resid 28 through 43 )F28 - 43
43X-RAY DIFFRACTION43chain 'F' and (resid 44 through 62 )F44 - 62
44X-RAY DIFFRACTION44chain 'F' and (resid 63 through 82 )F63 - 82
45X-RAY DIFFRACTION45chain 'F' and (resid 83 through 97 )F83 - 97
46X-RAY DIFFRACTION46chain 'F' and (resid 98 through 109 )F98 - 109
47X-RAY DIFFRACTION47chain 'F' and (resid 110 through 121 )F110 - 121
48X-RAY DIFFRACTION48chain 'F' and (resid 122 through 150 )F122 - 150
49X-RAY DIFFRACTION49chain 'G' and (resid 2 through 14 )G2 - 14
50X-RAY DIFFRACTION50chain 'G' and (resid 15 through 37 )G15 - 37
51X-RAY DIFFRACTION51chain 'G' and (resid 38 through 50 )G38 - 50
52X-RAY DIFFRACTION52chain 'G' and (resid 51 through 73 )G51 - 73
53X-RAY DIFFRACTION53chain 'H' and (resid 2 through 19 )H2 - 19
54X-RAY DIFFRACTION54chain 'H' and (resid 20 through 29 )H20 - 29
55X-RAY DIFFRACTION55chain 'H' and (resid 30 through 35 )H30 - 35
56X-RAY DIFFRACTION56chain 'H' and (resid 36 through 49 )H36 - 49
57X-RAY DIFFRACTION57chain 'H' and (resid 50 through 55 )H50 - 55
58X-RAY DIFFRACTION58chain 'H' and (resid 56 through 64 )H56 - 64
59X-RAY DIFFRACTION59chain 'H' and (resid 65 through 76 )H65 - 76
60X-RAY DIFFRACTION60chain 'I' and (resid 0 through 20 )I0 - 20
61X-RAY DIFFRACTION61chain 'I' and (resid 21 through 49 )I21 - 49
62X-RAY DIFFRACTION62chain 'I' and (resid 50 through 75 )I50 - 75
63X-RAY DIFFRACTION63chain 'J' and (resid 2 through 14 )J2 - 14
64X-RAY DIFFRACTION64chain 'J' and (resid 15 through 21 )J15 - 21
65X-RAY DIFFRACTION65chain 'J' and (resid 22 through 37 )J22 - 37
66X-RAY DIFFRACTION66chain 'J' and (resid 38 through 49 )J38 - 49
67X-RAY DIFFRACTION67chain 'J' and (resid 50 through 55 )J50 - 55
68X-RAY DIFFRACTION68chain 'J' and (resid 56 through 64 )J56 - 64
69X-RAY DIFFRACTION69chain 'J' and (resid 65 through 74 )J65 - 74
70X-RAY DIFFRACTION70chain 'K' and (resid 0 through 4 )K0 - 4
71X-RAY DIFFRACTION71chain 'K' and (resid 5 through 14 )K5 - 14
72X-RAY DIFFRACTION72chain 'K' and (resid 15 through 19 )K15 - 19
73X-RAY DIFFRACTION73chain 'K' and (resid 20 through 35 )K20 - 35
74X-RAY DIFFRACTION74chain 'K' and (resid 36 through 49 )K36 - 49
75X-RAY DIFFRACTION75chain 'K' and (resid 50 through 55 )K50 - 55
76X-RAY DIFFRACTION76chain 'K' and (resid 56 through 64 )K56 - 64
77X-RAY DIFFRACTION77chain 'K' and (resid 65 through 76 )K65 - 76
78X-RAY DIFFRACTION78chain 'L' and (resid 3 through 19 )L3 - 19
79X-RAY DIFFRACTION79chain 'L' and (resid 20 through 35 )L20 - 35
80X-RAY DIFFRACTION80chain 'L' and (resid 36 through 49 )L36 - 49
81X-RAY DIFFRACTION81chain 'L' and (resid 50 through 55 )L50 - 55
82X-RAY DIFFRACTION82chain 'L' and (resid 56 through 64 )L56 - 64
83X-RAY DIFFRACTION83chain 'L' and (resid 65 through 72 )L65 - 72

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