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- PDB-4eml: Synechocystis sp. PCC 6803 1,4-dihydroxy-2-naphthoyl-coenzyme A s... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 4eml
TitleSynechocystis sp. PCC 6803 1,4-dihydroxy-2-naphthoyl-coenzyme A synthase (MenB) in complex with bicarbonate
ComponentsNaphthoate synthase
KeywordsLYASE / 1 / 4-dihydroxy-2-naphthoyl-coenzyme A / synthase
Function / homology
Function and homology information


1,4-dihydroxy-2-naphthoyl-CoA synthase / 1,4-dihydroxy-2-naphthoyl-CoA synthase activity / phylloquinone biosynthetic process / menaquinone biosynthetic process / cytosol
Similarity search - Function
1,4-Dihydroxy-2-naphthoyl-CoA synthase, MenB / Lyase 2-enoyl-coa Hydratase, Chain A, domain 2 / Lyase 2-enoyl-coa Hydratase; Chain A, domain 2 / Enoyl-CoA hydratase, C-terminal / Enoyl-CoA hydratase/isomerase, conserved site / Enoyl-CoA hydratase/isomerase signature. / Enoyl-CoA hydratase/isomerase / Enoyl-CoA hydratase/isomerase / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 ...1,4-Dihydroxy-2-naphthoyl-CoA synthase, MenB / Lyase 2-enoyl-coa Hydratase, Chain A, domain 2 / Lyase 2-enoyl-coa Hydratase; Chain A, domain 2 / Enoyl-CoA hydratase, C-terminal / Enoyl-CoA hydratase/isomerase, conserved site / Enoyl-CoA hydratase/isomerase signature. / Enoyl-CoA hydratase/isomerase / Enoyl-CoA hydratase/isomerase / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily / Alpha-Beta Complex / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
BICARBONATE ION / 1,4-dihydroxy-2-naphthoyl-CoA synthase
Similarity search - Component
Biological speciesSynechocystis sp. (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.043 Å
AuthorsSong, H.G.
CitationJournal: Biochemistry / Year: 2012
Title: Active site binding and catalytic role of bicarbonate in 1,4-dihydroxy-2-naphthoyl coenzyme A synthases from vitamin K biosynthetic pathways
Authors: Sun, Y.R. / Song, H.G. / Li, J. / Jiang, M. / Li, Y. / Zhou, J.H. / Guo, Z.H.
History
DepositionApr 12, 2012Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Jun 20, 2012Provider: repository / Type: Initial release
Revision 1.1Jul 3, 2013Group: Database references
Revision 1.2Mar 20, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Naphthoate synthase
B: Naphthoate synthase
C: Naphthoate synthase
D: Naphthoate synthase
E: Naphthoate synthase
F: Naphthoate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)183,62926
Polymers182,0616
Non-polymers1,56820
Water16,898938
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38940 Å2
ΔGint-227 kcal/mol
Surface area48650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)244.623, 140.063, 73.458
Angle α, β, γ (deg.)90.00, 95.63, 90.00
Int Tables number5
Space group name H-MC121

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Components

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein
Naphthoate synthase / 1 / 4-dihydroxy-2-naphthoyl-coA synthase


Mass: 30343.508 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Synechocystis sp. (bacteria) / Strain: PCC 6803 / Kazusa / Gene: menB, sll1127, SYNGTS_0961 / Production host: Escherichia coli (E. coli)
References: UniProt: P73495, 1,4-dihydroxy-2-naphthoyl-CoA synthase

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Non-polymers , 6 types, 958 molecules

#2: Chemical
ChemComp-BCT / BICARBONATE ION


Mass: 61.017 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: CHO3 / Comment: pH buffer*YM
#3: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#4: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 938 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.44 Å3/Da / Density % sol: 64.24 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.1
Details: 0.15M ammonium acetate, 0.02M L-proline, 0.1M bis-tris buffer (pH 6.1), 45% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.979 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 10, 2011
RadiationMonochromator: SAGITALLY FOCUSED Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.04→48.62 Å / Num. obs: 155103 / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Biso Wilson estimate: 27.98 Å2

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASESphasing
PHENIX(phenix.refine: 1.7.3_928)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.043→48.619 Å / Occupancy max: 1 / Occupancy min: 0.28 / SU ML: 0.15 / σ(F): 1.34 / Phase error: 17.75 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1963 7658 5.03 %
Rwork0.1654 --
obs0.1669 152173 97.92 %
all-155103 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 38.2836 Å2
Baniso -1Baniso -2Baniso -3
1--0.3963 Å2-0 Å27.0251 Å2
2--2.0651 Å20 Å2
3----1.6687 Å2
Refinement stepCycle: LAST / Resolution: 2.043→48.619 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12108 0 98 938 13144
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00712505
X-RAY DIFFRACTIONf_angle_d0.97616896
X-RAY DIFFRACTIONf_dihedral_angle_d12.5394585
X-RAY DIFFRACTIONf_chiral_restr0.0671785
X-RAY DIFFRACTIONf_plane_restr0.0052203
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.0431-2.06630.22672520.1836450094
2.0663-2.09060.20012600.16614942100
2.0906-2.11610.21812460.16174880100
2.1161-2.14290.20512570.15774925100
2.1429-2.17110.17872660.1454896100
2.1711-2.20080.20452500.14564898100
2.2008-2.23220.16532460.14194954100
2.2322-2.26560.18822710.154832100
2.2656-2.3010.19982690.1574928100
2.301-2.33870.18952390.14834900100
2.3387-2.3790.19652430.14534951100
2.379-2.42230.17162520.1434874100
2.4223-2.46890.18042850.14614916100
2.4689-2.51930.17212720.14234907100
2.5193-2.5740.17912660.14074851100
2.574-2.63390.17622580.1424948100
2.6339-2.69980.17982570.1464922100
2.6998-2.77280.17942640.14544870100
2.7728-2.85430.20232450.14454928100
2.8543-2.94650.15722600.13814949100
2.9465-3.05180.19532420.14714912100
3.0518-3.17390.18992520.14924896100
3.1739-3.31830.17472780.1547484399
3.3183-3.49320.19372460.1568490899
3.4932-3.7120.19232420.1533471896
3.712-3.99850.18222520.1614464894
3.9985-4.40070.18492480.1631434988
4.4007-5.03690.20582330.1825427687
5.0369-6.34370.22062720.217470795
6.3437-48.63280.27652350.2588448789
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)
17.128-0.72262.63618.29252.20934.8385-0.1182-0.8048-0.10950.6367-0.4143-1.8747-0.49471.16960.13760.4825-0.0986-0.02940.41660.05010.384766.540931.869955.1777
23.377-1.5179-0.33123.74180.15741.653-0.1999-0.060.34940.26480.0427-0.1539-0.53360.1861-0.00060.4316-0.0336-0.03820.1504-0.00240.237757.791135.750549.5256
33.7171-1.01311.05014.79860.11126.551-0.2951-0.36350.5640.3439-0.0930.1122-0.9587-0.4860.03110.46760.1303-0.02630.2792-0.02060.375443.712640.057352.3106
44.2026-0.486-2.13034.22231.82194.04570.26780.41820.4112-0.2606-0.2087-0.1571-0.5226-0.27110.02670.5076-0.0292-0.03440.19120.02940.234351.953634.004441.9974
55.2529-1.3413-1.68084.53150.81856.67910.11110.40650.4226-0.33370.03-0.3281-0.7861-0.02880.02750.3875-0.0488-0.01920.1880.01760.251361.645726.034343.0316
63.8134-0.3905-0.20273.64354.23265.3113-0.1735-0.54860.2910.6088-0.13050.2768-1.132-0.33740.29050.74990.09980.01480.2794-0.0420.294148.504236.34161.2058
75.1881-0.45970.37564.55470.36985.3457-0.4083-0.29650.664-0.0612-0.05950.5997-1.0238-0.81720.39050.60850.14110.00550.2956-0.05140.410941.671735.610856.7339
83.7114-0.6237-1.41353.1431-0.79982.9178-0.57360.3331.4613-0.20320.0050.1453-1.39380.04910.38670.57160.0259-0.15560.24940.06580.442942.038332.82838.2703
91.4511-0.13530.48480.7557-0.1881.4325-0.2081-0.0666-0.05010.14050.04130.1059-0.0494-0.20270.04280.27560.0196-0.00920.14990.00970.171447.43424.806947.8522
102.64210.1110.32311.71061.21381.5443-0.0243-0.00250.05470.0750.04010.0444-0.0725-0.0230.03390.26020.03910.00580.1413-0.00790.155247.225721.829153.8679
115.3056-0.67683.76720.7482-1.10123.3359-0.1054-0.58210.29370.12540.0570.0738-0.3401-0.52260.15980.33450.11860.01780.3002-0.04380.273635.30227.472257.2256
121.59270.29940.53570.8332-0.2740.9502-0.002-0.17780.19090.135-0.01160.095-0.2028-0.34760.01150.25920.07260.01760.28950.01130.245833.766419.020352.1157
136.5552-3.1740.36763.07173.40618.7036-0.2813-0.9477-0.30531.05790.12290.3102-0.20890.0052-0.02790.52690.0830.06660.35070.1130.300841.621715.678964.0057
142.21330.4988-0.80791.79090.23742.73460.06960.0031-0.09330.01940.0071-0.1122-0.28440.1007-0.09490.33560.0367-0.01250.19150.01960.193948.487119.314861.9938
157.7826-3.8516-6.02163.40015.63019.41160.0915-0.8869-0.03160.73360.1029-0.53510.12160.7488-0.29850.369-0.0303-0.06040.23930.02080.238759.659421.724259.9161
161.21160.45470.17380.83090.38970.881-0.0047-0.08760.02760.1376-0.00750.01480.013-0.00820.02940.24540.01020.00040.17430.01440.233453.965913.257640.7562
173.2868-0.0363-0.80312.10640.71592.64350.0586-0.14950.17480.06620.0158-0.0637-0.31810.2524-0.06270.2357-0.0343-0.00370.1738-0.00190.236159.884611.867129.8608
188.65484.4388-3.33213.3208-3.02153.19550.09350.15720.04650.1205-0.534-1.2334-0.42170.82370.01790.3227-0.0679-0.00420.33020.05210.453669.70599.392920.9596
193.18693.2031-2.0583.7322-1.81933.12820.44710.29630.9236-0.87560.1271-0.8671-1.59990.6918-0.07150.5933-0.04740.11960.5050.06240.629970.94512.172112.7737
204.77893.7725-1.88169.5088-6.1629.1741-0.08110.0505-0.1262-0.44870.1443-0.40250.25550.29870.15630.21880.0376-0.01770.2408-0.06130.301364.9879-2.030720.9085
219.5757-1.1612-1.8411.6001-2.48485.40570.37580.9746-0.9769-0.3683-0.07830.2320.628-0.65140.64740.1313-0.07390.13411.1363-0.00210.703-0.94-1.322319.5855
221.889-0.238-0.64521.9849-0.29121.09370.01760.28280.0524-0.2618-0.09840.4592-0.1465-1.20050.02640.21580.0605-0.00520.9273-0.05810.42681.92596.957922.0928
237.5337-1.36022.72194.1759-0.91744.4908-0.23850.29840.8477-0.2644-0.01510.4376-0.7077-0.74260.16560.36990.13980.0050.89960.02580.53145.594220.459618.9236
246.2521-2.01920.02788.10010.16320.0060.12-0.52020.32480.8565-0.03670.5999-0.2485-1.0087-0.01590.38080.17160.0410.8432-0.06560.41954.429517.026329.9581
251.8834-0.1307-0.1251.824-0.03682.2789-0.0835-0.3339-0.04330.52850.18110.6134-0.2165-1.09680.01560.220.03880.03190.843-0.02440.37896.3736.12330.4999
268.3244-0.42561.29113.5984-1.52434.64010.1647-0.3162-0.32310.5862-0.32010.2717-0.0245-1.01110.19140.2957-0.0820.08740.7161-0.02180.44966.9474-6.215530.7246
272.12140.20980.69232.2619-0.40892.4405-0.02650.35770.0990.1394-0.42820.2136-0.1474-0.37640.11790.19690.0915-0.03090.7159-0.04570.35787.37736.589717.4826
283.20320.19212.42552.27220.07612.16010.01680.40940.5897-0.2925-0.28070.2599-0.6955-0.7610.38610.36720.2107-0.03380.9366-0.00410.47677.81818.703513.7762
296.89621.18720.75018.842-0.47549.3614-0.0308-0.12870.54890.0561-0.54420.8001-0.2798-0.68950.42120.25710.0424-0.00890.5968-0.11510.448713.264814.966233.525
301.19260.1740.09392.308-0.63072.929-0.02660.1922-0.03140.01-0.2168-0.06470.0422-0.30560.15820.15870.0389-0.00410.59580.00920.30315.46077.032623.0058
311.6790.10740.51711.82020.08841.1214-0.07280.20590.08380.0876-0.00610.1529-0.0062-0.1960.07850.21490.0469-0.020.55020.00510.302117.681910.224416.9311
321.44951.24020.74093.52273.41883.5026-0.13640.2540.2678-0.2672-0.09410.1544-0.4452-0.38510.17090.34930.1605-0.05020.46340.05440.349519.931123.222117.6402
331.27970.15390.04360.92180.46360.97810.00450.11550.1822-0.0424-0.0460.2284-0.2599-0.48640.03370.22850.085-0.010.36430.02740.260127.479418.15119.9101
346.0204-2.45952.87683.9542-1.26824.87310.19690.7590.3208-0.2465-0.0131-0.0053-0.4806-0.14810.04850.33040.06420.04030.66920.03960.280425.927211.33168.1864
352.21490.12290.24471.2019-1.10771.06760.1230.5349-0.2943-0.1860.0898-0.1124-0.102-0.5375-0.13890.24670.0614-0.03730.575-0.02530.262619.16576.36559.434
368.438-4.38712.78543.8545-3.37173.28330.16450.8171-0.3478-0.96140.04340.2910.7138-0.633-0.44410.2976-0.04-0.03150.6715-0.06260.337211.4678-1.332110.0816
370.90660.50330.40781.33430.4471.62490.05380.0554-0.0865-0.0861-0.05810.10430.1041-0.45660.07540.1939-0.04050.010.40190.00530.296623.2106-3.568828.8914
382.72290.25781.15883.1912-0.18482.94670.1025-0.2134-0.15690.4383-0.1250.2210.2492-0.6231-0.09410.2673-0.13270.04230.40450.01450.332222.2434-10.763939.0681
393.136-0.751-3.00935.652-0.44623.1405-0.1205-0.1806-0.80240.0383-0.16221.35430.7435-1.4285-0.04710.5914-0.25350.01620.71020.00130.724119.8734-21.418146.7461
407.00640.2173-2.54454.3937-1.10525.9183-0.0844-0.6027-0.64990.2950.15120.89390.3372-1.02740.02190.5564-0.2210.00150.57850.12030.52224.9979-22.708650.5368
417.9577-0.4756-2.40727.2771.39487.4561-0.3886-0.5577-0.7060.75390.08730.5661.1831-0.1570.2780.6913-0.02960.02530.291-0.00850.381750.2527-27.530653.9501
423.92860.47470.16672.57650.21791.66260.1191-0.0361-0.2255-0.0731-0.0859-0.12580.52160.16190.08650.41330.0601-0.01610.15640.04420.259555.4299-21.032950.3343
432.0316-0.84231.87147.2361-2.05498.99180.2617-0.25910.28290.2696-0.2063-0.48750.10550.71890.090.3434-0.0569-0.030.3026-0.01830.411565.2617-10.525551.7825
443.3663.01711.1393.12630.20222.0767-0.26360.2723-0.5132-0.51910.0257-0.04160.53550.49630.06080.41720.11150.04110.31130.02060.322661.9276-15.236541.6021
458.13943.7717-1.0342.5744-1.61931.8258-0.28140.5758-0.6037-0.18340.1970.04420.8139-0.05510.05610.4760.03420.02040.2231-0.01330.293647.8358-20.077241.285
462.74451.19533.83742.8220.95296.3857-0.1575-0.0124-0.87110.04570.2453-0.39060.25060.1674-0.04130.32030.03570.00240.23270.03680.312451.086-17.508153.6854
474.0812-2.04311.33323.9354-3.95637.27820.0181-0.2670.08130.1933-0.2323-0.69350.26330.50080.17220.39490.057-0.01840.32310.01110.436862.743-9.014356.8678
488.35141.931-0.5936.77310.40578.61980.00270.77130.1329-1.0874-0.1783-0.77270.44790.4692-0.00110.41740.06950.06290.28790.06520.365354.5681-8.308837.224
491.15241.0604-0.29071.6483-0.57862.1733-0.05870.06050.0950.0018-0.03110.04410.0542-0.00970.06620.27210.02830.00340.18320.02950.232149.6371-8.436249.5101
502.32490.84390.39652.4068-0.47041.8619-0.00040.0288-0.12450.13760.0332-0.18880.1484-0.02490.03020.25950.0003-0.0040.17310.04850.247849.9303-5.43155.87
517.76375.7913-6.43198.0937-5.51235.4620.02060.0136-0.13110.2065-0.083-0.37030.09810.14360.12330.23780.0027-0.03980.17760.00930.278861.20474.941149.4177
520.30450.3302-0.32161.0028-0.43910.850.00840.012-0.0320.0892-0.0012-0.07560.02210.0019-0.00440.24180.0057-0.00550.16820.03160.238152.19196.640149.4501
533.52213.27040.94493.5342-0.7497.60150.0143-0.38670.4010.68570.1821-0.2-0.26440.0471-0.23330.3126-0.00090.03280.1992-0.00770.265947.23023.761662.0747
543.61092.4539-0.40592.3067-0.2022.80470.1381-0.1448-0.11420.09780.09490.12350.4537-0.15-0.16580.3001-0.00080.01040.18590.03070.214246.6485-5.128261.8143
552.72511.1222.86264.6112-0.41394.65680.0754-0.7246-0.87660.91780.1279-0.32270.4440.0553-0.21260.4610.038-0.0320.22840.11430.332347.662-15.153164.9392
561.87930.21181.20750.53520.0221.4302-0.0071-0.2285-0.19910.17860.21190.26860.4502-0.5087-0.05450.3335-0.05520.0380.23570.05450.276335.3728-13.727950.4512
570.76210.0550.20661.75670.30261.8375-0.0210.0079-0.08970.0349-0.04390.03330.1889-0.12090.0340.2379-0.03750.01020.26480.01320.279632.2552-9.579334.6987
582.9419-3.7131-1.64559.1224.4942.6527-0.00860.2478-0.92920.24550.0040.77881.1094-0.56430.09130.484-0.2104-0.07020.6028-0.01550.62120.1798-23.094527.8142
595.2763-0.0554-1.43722.620.23649.2355-0.28040.6316-1.5304-0.73940.2085-0.06331.21550.3778-0.21740.761-0.2340.03330.7547-0.19030.836819.6408-25.189420.2771
603.1998-0.40270.92323.52612.41335.21870.3617-0.2039-0.4643-0.1242-0.15180.30590.5309-0.9002-0.10820.4358-0.27410.00950.6440.04010.492712.0451-12.670229.2357
612.01142.23520.70576.32082.78292.59580.0513-1.10661.57010.57020.24961.1474-0.5428-0.58220.35430.36560.06630.18371.0024-0.05250.83066.316818.132963.1244
622.58450.97070.5261.11190.80030.9021-0.0328-0.25410.0828-0.0197-0.03690.66340.0243-0.6899-0.00040.25390.02220.05670.8080.02690.42446.18028.833856.8497
632.14531.3282-3.22572.0144-1.86677.48110.504-0.7283-1.11910.44490.24890.78111.4119-0.8582-0.13790.5488-0.0655-0.01020.76910.24690.584810.5917-5.716762.1268
641.73980.5872-0.11516.8706-1.20721.94310.13910.1196-0.2216-0.19620.0060.76590.1087-0.9076-0.16970.2303-0.07540.0010.72090.02670.38148.73163.382449.1534
655.8544-1.75310.05072.6207-1.02767.6990.04230.1776-0.1368-0.1311-0.051.08070.0554-1.3050.17760.27710.0671-0.0360.68340.03610.4438.956119.873147.105
660.30210.7948-0.09823.5284-2.68624.1012-0.0346-0.3663-0.2108-0.0227-0.0710.23790.0941-0.61850.02340.28350.03880.09170.56160.04360.318514.202411.38757.759
676.21683.2768-1.74854.9948-4.26171.9975-0.1402-0.2505-0.67730.05840.0611-0.07261.1483-0.12480.67290.5394-0.05090.26191.12020.37130.407112.5169-4.592870.8358
683.26390.8580.85513.98051.79455.1417-0.15070.1243-0.68380.3277-0.19640.45270.3886-1.14540.24110.2623-0.04810.04670.67390.07630.462715.3263-2.524757.7578
695.5036-0.4553-2.13566.2267-1.97875.5174-0.15860.3119-0.6271-0.1653-0.27690.1541-0.264-0.93190.25390.2387-0.01160.07150.54770.0110.404916.81911.119644.0949
701.4628-0.2202-0.01812.06710.75362.0880.05430.0942-0.01470.0201-0.13380.06170.0526-0.2450.1120.18710.00340.05060.47810.03580.263220.15226.384552.1583
711.0917-0.7547-0.34621.65860.66651.0601-0.1163-0.2202-0.08950.12590.18850.24310.1635-0.3940.05260.2537-0.02920.03130.43250.05570.261424.55842.476258.4155
722.24090.4049-1.1645.5528-0.9751.978-0.1014-0.1896-0.33960.4625-0.05510.0080.0958-0.28510.12420.2596-0.08240.0170.41950.03690.389825.3292-7.722647.7938
731.4095-0.1667-0.32141.29810.37291.4181-0.0442-0.108-0.14740.2515-0.01060.05470.2524-0.19360.01560.2526-0.03680.01210.27310.0440.259533.7202-2.426353.7514
746.84761.6945-3.43342.0612-2.6366.36230.2153-0.7095-0.33581.0724-0.0499-0.41860.2696-0.0945-0.01530.38880.0232-0.03180.37280.0510.306934.29523.879563.9648
751.9491-2.32830.12715.9132-0.24854.5788-0.0496-0.3176-0.11720.2963-0.0456-0.1282-0.1566-0.7635-0.1450.30760.01510.03630.41710.0310.209527.07438.705964.6267
765.4368-0.158-2.19676.4679-3.52133.40980.1988-1.46880.71232.13850.23810.7315-0.8501-0.1439-0.00910.59360.13410.20181.0298-0.04330.464718.009713.058769.4376
771.5226-0.5849-0.59611.2415-0.11771.4229-0.022-0.0850.08540.1630.01130.0361-0.2189-0.34210.03360.21930.08290.01540.3460.01550.243923.666220.166945.5128
782.4447-1.45351.83983.9758-2.02767.94150.11010.77081.0037-0.80230.14760.7027-1.1902-1.5951-0.3980.54480.2949-0.02040.70750.08430.573717.592535.818430.1676
796.6431-1.53531.37754.2712-1.56784.6497-0.03181.0741-0.2629-0.39230.22911.64860.3225-2.1741-0.50840.96550.1826-0.18111.62710.28021.038510.186336.889221.7132
807.5349-0.31640.50715.3711-0.34834.0839-0.02090.71910.8587-0.1676-0.10140.5282-0.8403-0.7977-0.00360.62180.26430.04210.50460.03810.41426.5238.081724.7356
813.6232.7877-3.38022.4211-2.91043.5685-0.10160.86180.2296-1.2785-0.4486-1.46940.72660.93980.34770.39660.03380.04480.32580.04940.493360.1126-16.32827.7228
823.57131.6076-0.96373.8802-0.74532.5515-0.0576-0.0768-0.462-0.0899-0.009-0.16270.4195-0.00490.0360.35040.0054-0.03660.14770.00740.247452.6487-20.501915.4271
835.24551.4029-0.16046.28242.0167.50020.2660.3011-0.4472-0.360.05150.53431.1471-0.4929-0.08980.4964-0.1215-0.08520.32190.00910.369237.7364-23.764713.5417
847.19583.128-1.47478.54260.8274.8748-0.0482-0.6725-0.78890.4801-0.1686-0.36540.8393-0.201-0.22190.4603-0.0783-0.05390.24110.08240.368543.4991-24.331924.0522
854.48962.10940.12012.2698-0.26122.12880.3752-0.2436-0.26710.5761-0.0598-0.09350.37620.1456-0.13330.3720.026-0.0120.14690.01450.222252.2035-16.274524.425
867.57561.25825.27544.9177-0.49959.55650.22510.1112-0.42970.2462-0.0238-0.56690.61170.642-0.19740.28330.027-0.0290.1681-0.01340.276959.3235-10.372119.4122
874.29791.47273.33973.22022.54866.57430.48390.131-0.38880.2055-0.47620.24731.3581-0.8365-0.13540.531-0.0794-0.04860.3391-0.04010.349141.1043-21.0126.2158
882.5044-0.3253-1.68322.0318-0.71057.0377-0.1744-0.1469-0.4613-0.0699-0.34330.20160.9884-0.42750.12560.4129-0.0862-0.00670.2567-0.00780.33637.0175-18.768311.7079
893.9382.6574-0.29457.33142.65335.4883-0.2658-0.1773-0.98440.042-0.5630.33881.1546-0.6356-0.13820.4978-0.06490.13130.3181-0.02770.567538.1479-18.236227.4642
902.11080.29570.02521.21440.51513.0803-0.029-0.16130.03760.1009-0.0210.1010.1581-0.2560.09160.2495-0.0184-0.01030.15270.01140.223745.3173-9.203320.833
915.22232.5332-2.65642.27921.28877.71010.12020.0262-0.35580.4802-0.0272-0.32930.341-0.03360.03530.2182-0.0037-0.02650.27660.02460.259935.7429-11.699417.8891
921.7679-0.3226-0.55591.28040.2182.26140.1381-0.0022-0.05550.0577-0.19260.16310.3259-0.45060.03850.2234-0.03-0.02230.2148-0.0140.222439.8771-7.13111.4233
936.3392.5183-5.62592.4197-3.45526.10140.02760.5344-0.3262-0.1195-0.01310.0830.3289-0.33650.16420.292-0.138-0.03930.4601-0.04530.375325.4074-13.866819.4391
940.9217-0.3361-0.87620.3352-0.14881.61090.01010.0671-0.11060.0615-0.04760.17270.1341-0.39010.01480.211-0.0413-0.01440.3438-0.01120.278829.2927-3.787919.5514
954.44422.3326-1.72287.44943.5845.09720.1471.15750.3288-1.19260.37720.8007-0.7066-0.48020.30070.33530.0644-0.07980.51860.13130.326433.52620.24275.8487
962.0146-0.2046-0.53411.61070.92562.89730.0636-0.13480.06130.08680.0360.00010.1535-0.07160.04240.2623-0.0149-0.03550.23130.02540.211141.6738-4.43734.9715
972.68581.60371.67231.09341.04512.3643-0.04710.2511-0.2388-0.33670.2288-0.4333-0.14250.189-0.08210.25220.0190.02120.17910.01470.253354.5263-3.9077.9247
980.45470.0325-0.44970.38070.23131.1199-0.0459-0.0241-0.01260.02860.03910.03140.0562-0.0055-0.06140.22630.0037-0.02240.17090.01020.258653.17932.906229.9511
999.23420.83155.45531.61380.87873.3728-0.1292-0.34880.0410.18810.2234-0.9430.44550.6232-0.27870.2990.061-0.00050.3247-0.02090.411471.36786.013337.9331
1002.8433-3.80562.58827.7683-1.5856.6047-0.1168-0.4301-0.48220.50110.4586-0.37990.27810.3338-0.01570.26-0.0342-0.03410.42530.01830.429971.879310.807643.9736
1019.09870.13262.00366.09970.35576.2743-0.49390.4210.9136-1.05420.0390.314-0.6386-0.37150.01910.58510.0494-0.01420.26820.01890.402943.955443.078113.352
1024.7553-1.1693-1.36771.75130.44631.62780.20830.09880.3734-0.1448-0.0854-0.0852-0.4544-0.0002-0.12580.45120.03270.01760.2040.02560.214350.086136.590415.492
1039.6021-0.7528-3.18833.8658-1.70838.8206-0.0280.136-0.351-0.3382-0.1793-0.09360.10820.1905-0.03820.3659-0.0221-0.02670.1943-0.02140.220459.058925.806311.7138
1048.8522-3.4764-2.59512.38851.12211.8439-0.2066-0.35360.5070.48810.2744-0.1309-0.19390.1015-0.12270.4257-0.0144-0.01150.18920.00010.203552.212832.715524.1212
1052.1147-0.6939-0.79443.76543.85043.94330.1117-0.02851.22640.25330.124-0.4406-0.9642-0.0325-0.17010.57510.08690.03880.3698-0.02390.485438.523240.652625.2698
1064.97-0.4672-3.8630.34090.95315.3885-0.04120.12020.0577-0.3403-0.078-0.014-0.3195-0.2720.01150.3380.0723-0.00750.2070.04750.222744.225731.266313.8746
1072.72590.8932-0.88371.559-1.58556.6752-0.06860.1599-0.1317-0.0726-0.0431-0.25350.150.42650.06880.2617-0.01940.00770.15370.01330.23756.44425.27038.6669
1087.26710.5239-1.46242.26460.86733.4014-0.1191-0.2406-0.11480.52-0.0093-0.1616-0.39880.07170.04830.3810.0072-0.01480.22890.04250.243847.521923.926227.2245
1090.68880.26840.3280.7199-0.56161.2710.10980.19270.1824-0.0735-0.0723-0.1473-0.0046-0.14370.02340.28740.0389-0.01640.19240.03120.212745.745523.290914.6329
1101.8429-0.5894-1.0341.6215-0.07592.17840.0718-0.02710.0428-0.00650.05070.0585-0.3528-0.11540.00720.24870.0306-0.00550.18340.02120.215343.723420.680311.525
1112.1075-1.70861.9533.9204-2.64712.25610.1410.3229-0.0945-0.3441-0.1168-0.0175-0.2421-0.04060.08230.26110.00450.02890.21170.02950.286557.641810.435114.9997
1120.9106-0.12360.57571.1824-0.11020.7784-0.01530.0083-0.0352-0.0264-0.0091-0.0566-0.109-0.08470.01240.24130.0141-0.00570.18760.01780.242647.19758.75617.0578
1133.5785-2.4211-2.54435.9228-0.71143.31520.10410.7618-0.4035-0.6687-0.0279-0.17850.4956-0.3008-0.09310.28680.0096-0.07590.3135-0.04330.273939.43911.86336.3733
1143.1647-0.2896-0.82530.61830.73892.60850.08230.31750.00440.20380.1460.3078-0.6188-0.3038-0.2050.21920.0327-0.0440.2680.02940.206338.743220.55156.669
1153.5225-1.6584-4.11915.69930.6465.60770.43571.4110.4068-0.8978-0.10830.3728-0.7535-0.8939-0.1090.46950.1241-0.09570.41580.06330.31237.329131.29894.6978
1164.428-1.6521-2.97491.13942.04623.8236-0.15040.51920.3030.1094-0.03430.3739-0.5156-0.6877-0.11730.38230.1431-0.01280.34660.06170.322229.437732.162616.4804
1170.53320.1754-0.04270.4499-0.04431.3897-0.0140.04270.07480.0875-0.0085-0.0171-0.2081-0.24880.02470.27920.07260.01740.28820.02590.260432.62724.103733.4258
1181.86751.81940.9331.79520.7315.8309-0.2812-0.32610.54860.7664-0.19130.9201-0.618-0.72250.1770.57560.36360.09450.47330.02460.470421.651936.001643.6895
1197.15820.1832-0.93718.9521.50884.569-0.3973-0.19171.1498-0.06480.05180.4029-1.3338-0.04360.260.78790.14360.00520.5992-0.09070.685525.737843.037552.2925
1203.07011.35641.50544.21681.37111.98710.1954-0.3260.52620.0788-0.67420.6399-0.6319-0.78560.38010.49420.1860.10490.6132-0.02440.493316.521330.17650.0839
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 1:4)A1 - 4
2X-RAY DIFFRACTION2(chain A and resid 5:26)A5 - 26
3X-RAY DIFFRACTION3(chain A and resid 27:37)A27 - 37
4X-RAY DIFFRACTION4(chain A and resid 38:49)A38 - 49
5X-RAY DIFFRACTION5(chain A and resid 50:59)A50 - 59
6X-RAY DIFFRACTION6(chain A and resid 60:68)A60 - 68
7X-RAY DIFFRACTION7(chain A and resid 69:80)A69 - 80
8X-RAY DIFFRACTION8(chain A and resid 95:100)A95 - 100
9X-RAY DIFFRACTION9(chain A and resid 101:125)A101 - 125
10X-RAY DIFFRACTION10(chain A and resid 126:138)A126 - 138
11X-RAY DIFFRACTION11(chain A and resid 139:149)A139 - 149
12X-RAY DIFFRACTION12(chain A and resid 150:182)A150 - 182
13X-RAY DIFFRACTION13(chain A and resid 183:187)A183 - 187
14X-RAY DIFFRACTION14(chain A and resid 188:198)A188 - 198
15X-RAY DIFFRACTION15(chain A and resid 199:209)A199 - 209
16X-RAY DIFFRACTION16(chain A and resid 210:237)A210 - 237
17X-RAY DIFFRACTION17(chain A and resid 238:250)A238 - 250
18X-RAY DIFFRACTION18(chain A and resid 251:258)A251 - 258
19X-RAY DIFFRACTION19(chain A and resid 259:267)A259 - 267
20X-RAY DIFFRACTION20(chain A and resid 268:275)A268 - 275
21X-RAY DIFFRACTION21(chain B and resid 1:7)B1 - 7
22X-RAY DIFFRACTION22(chain B and resid 8:28)B8 - 28
23X-RAY DIFFRACTION23(chain B and resid 29:34)B29 - 34
24X-RAY DIFFRACTION24(chain B and resid 35:40)B35 - 40
25X-RAY DIFFRACTION25(chain B and resid 41:49)B41 - 49
26X-RAY DIFFRACTION26(chain B and resid 50:54)B50 - 54
27X-RAY DIFFRACTION27(chain B and resid 55:66)B55 - 66
28X-RAY DIFFRACTION28(chain B and resid 67:78)B67 - 78
29X-RAY DIFFRACTION29(chain B and resid 95:102)B95 - 102
30X-RAY DIFFRACTION30(chain B and resid 103:121)B103 - 121
31X-RAY DIFFRACTION31(chain B and resid 122:140)B122 - 140
32X-RAY DIFFRACTION32(chain B and resid 141:149)B141 - 149
33X-RAY DIFFRACTION33(chain B and resid 150:182)B150 - 182
34X-RAY DIFFRACTION34(chain B and resid 183:188)B183 - 188
35X-RAY DIFFRACTION35(chain B and resid 189:197)B189 - 197
36X-RAY DIFFRACTION36(chain B and resid 198:209)B198 - 209
37X-RAY DIFFRACTION37(chain B and resid 210:237)B210 - 237
38X-RAY DIFFRACTION38(chain B and resid 238:250)B238 - 250
39X-RAY DIFFRACTION39(chain B and resid 251:258)B251 - 258
40X-RAY DIFFRACTION40(chain B and resid 259:275)B259 - 275
41X-RAY DIFFRACTION41(chain C and resid 1:7)C1 - 7
42X-RAY DIFFRACTION42(chain C and resid 8:28)C8 - 28
43X-RAY DIFFRACTION43(chain C and resid 29:34)C29 - 34
44X-RAY DIFFRACTION44(chain C and resid 35:41)C35 - 41
45X-RAY DIFFRACTION45(chain C and resid 42:53)C42 - 53
46X-RAY DIFFRACTION46(chain C and resid 54:66)C54 - 66
47X-RAY DIFFRACTION47(chain C and resid 67:78)C67 - 78
48X-RAY DIFFRACTION48(chain C and resid 95:103)C95 - 103
49X-RAY DIFFRACTION49(chain C and resid 104:126)C104 - 126
50X-RAY DIFFRACTION50(chain C and resid 127:142)C127 - 142
51X-RAY DIFFRACTION51(chain C and resid 143:148)C143 - 148
52X-RAY DIFFRACTION52(chain C and resid 149:182)C149 - 182
53X-RAY DIFFRACTION53(chain C and resid 183:188)C183 - 188
54X-RAY DIFFRACTION54(chain C and resid 189:197)C189 - 197
55X-RAY DIFFRACTION55(chain C and resid 198:203)C198 - 203
56X-RAY DIFFRACTION56(chain C and resid 204:227)C204 - 227
57X-RAY DIFFRACTION57(chain C and resid 228:250)C228 - 250
58X-RAY DIFFRACTION58(chain C and resid 251:258)C251 - 258
59X-RAY DIFFRACTION59(chain C and resid 259:268)C259 - 268
60X-RAY DIFFRACTION60(chain C and resid 269:275)C269 - 275
61X-RAY DIFFRACTION61(chain D and resid 1:4)D1 - 4
62X-RAY DIFFRACTION62(chain D and resid 5:27)D5 - 27
63X-RAY DIFFRACTION63(chain D and resid 28:32)D28 - 32
64X-RAY DIFFRACTION64(chain D and resid 33:49)D33 - 49
65X-RAY DIFFRACTION65(chain D and resid 50:54)D50 - 54
66X-RAY DIFFRACTION66(chain D and resid 55:64)D55 - 64
67X-RAY DIFFRACTION67(chain D and resid 65:70)D65 - 70
68X-RAY DIFFRACTION68(chain D and resid 71:96)D71 - 96
69X-RAY DIFFRACTION69(chain D and resid 97:102)D97 - 102
70X-RAY DIFFRACTION70(chain D and resid 103:126)D103 - 126
71X-RAY DIFFRACTION71(chain D and resid 127:147)D127 - 147
72X-RAY DIFFRACTION72(chain D and resid 148:156)D148 - 156
73X-RAY DIFFRACTION73(chain D and resid 157:182)D157 - 182
74X-RAY DIFFRACTION74(chain D and resid 183:188)D183 - 188
75X-RAY DIFFRACTION75(chain D and resid 189:197)D189 - 197
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79X-RAY DIFFRACTION79(chain D and resid 259:264)D259 - 264
80X-RAY DIFFRACTION80(chain D and resid 265:275)D265 - 275
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82X-RAY DIFFRACTION82(chain E and resid 5:27)E5 - 27
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85X-RAY DIFFRACTION85(chain E and resid 41:50)E41 - 50
86X-RAY DIFFRACTION86(chain E and resid 51:59)E51 - 59
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90X-RAY DIFFRACTION90(chain E and resid 100:120)E100 - 120
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92X-RAY DIFFRACTION92(chain E and resid 128:143)E128 - 143
93X-RAY DIFFRACTION93(chain E and resid 144:149)E144 - 149
94X-RAY DIFFRACTION94(chain E and resid 150:182)E150 - 182
95X-RAY DIFFRACTION95(chain E and resid 183:187)E183 - 187
96X-RAY DIFFRACTION96(chain E and resid 188:199)E188 - 199
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101X-RAY DIFFRACTION101(chain F and resid 1:7)F1 - 7
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106X-RAY DIFFRACTION106(chain F and resid 56:64)F56 - 64
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111X-RAY DIFFRACTION111(chain F and resid 144:149)F144 - 149
112X-RAY DIFFRACTION112(chain F and resid 150:182)F150 - 182
113X-RAY DIFFRACTION113(chain F and resid 183:188)F183 - 188
114X-RAY DIFFRACTION114(chain F and resid 189:197)F189 - 197
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118X-RAY DIFFRACTION118(chain F and resid 249:255)F249 - 255
119X-RAY DIFFRACTION119(chain F and resid 256:264)F256 - 264
120X-RAY DIFFRACTION120(chain F and resid 265:275)F265 - 275

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