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- PDB-6et0: Crystal structure of PqsBC (C129A) mutant from Pseudomonas aerugi... -

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Basic information

Entry
Database: PDB / ID: 6et0
TitleCrystal structure of PqsBC (C129A) mutant from Pseudomonas aeruginosa (crystal form 1)
Components
  • PqsB
  • PqsC
KeywordsTRANSFERASE / Pseudomonas Quinolone Signal / FabH / HHQ
Function / homology
Function and homology information


2-heptyl-4(1H)-quinolone synthase / secondary metabolite biosynthetic process / acyltransferase activity / 3-oxoacyl-[acyl-carrier-protein] synthase activity / fatty acid biosynthetic process / cytoplasm
Similarity search - Function
3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III / 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III / 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III, C-terminal / 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III C terminal / Thiolase/Chalcone synthase / Peroxisomal Thiolase; Chain A, domain 1 / Thiolase-like / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / 2-heptyl-4(1H)-quinolone synthase subunit PqsC / 2-heptyl-4(1H)-quinolone synthase subunit PqsB
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.53 Å
AuthorsWitzgall, F. / Blankenfeldt, W.
CitationJournal: Chembiochem / Year: 2018
Title: The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC.
Authors: Witzgall, F. / Depke, T. / Hoffmann, M. / Empting, M. / Bronstrup, M. / Muller, R. / Blankenfeldt, W.
History
DepositionOct 25, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 4, 2018Provider: repository / Type: Initial release
Revision 1.1Oct 24, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_id_ISSN / _citation.journal_volume ..._citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Jan 17, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: PqsC
B: PqsB
C: PqsC
D: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)143,82125
Polymers141,7394
Non-polymers2,08221
Water27,3471518
1
A: PqsC
B: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,98113
Polymers70,8702
Non-polymers1,11111
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6690 Å2
ΔGint-122 kcal/mol
Surface area23170 Å2
MethodPISA
2
C: PqsC
D: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,84012
Polymers70,8702
Non-polymers97110
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6470 Å2
ΔGint-112 kcal/mol
Surface area22970 Å2
MethodPISA
Unit cell
Length a, b, c (Å)61.666, 141.356, 170.662
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 B and (resid 1 or resid 3 through 5...
21(chain D and (resid 1 or resid 3 through 5...
12(chain A and ((resid -6 and (name N or name...
22(chain C and (resid -6 through -3 or resid -1...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain B and (resid 1 or resid 3 through 5...B1
121(chain B and (resid 1 or resid 3 through 5...B3 - 5
131(chain B and (resid 1 or resid 3 through 5...B7 - 15
141(chain B and (resid 1 or resid 3 through 5...B17 - 25
151(chain B and (resid 1 or resid 3 through 5...B28 - 31
161(chain B and (resid 1 or resid 3 through 5...B33 - 35
171(chain B and (resid 1 or resid 3 through 5...B38 - 42
181(chain B and (resid 1 or resid 3 through 5...B44 - 45
191(chain B and (resid 1 or resid 3 through 5...B48 - 51
1101(chain B and (resid 1 or resid 3 through 5...B53
1111(chain B and (resid 1 or resid 3 through 5...B55
1121(chain B and (resid 1 or resid 3 through 5...B57 - 70
1131(chain B and (resid 1 or resid 3 through 5...B72 - 77
1141(chain B and (resid 1 or resid 3 through 5...B79 - 86
1151(chain B and (resid 1 or resid 3 through 5...B88 - 90
1161(chain B and (resid 1 or resid 3 through 5...B92 - 102
1171(chain B and (resid 1 or resid 3 through 5...B104 - 121
1181(chain B and (resid 1 or resid 3 through 5...B124 - 125
1191(chain B and (resid 1 or resid 3 through 5...B127 - 136
1201(chain B and (resid 1 or resid 3 through 5...B139 - 156
1211(chain B and (resid 1 or resid 3 through 5...B158 - 178
1221(chain B and (resid 1 or resid 3 through 5...B180 - 194
1231(chain B and (resid 1 or resid 3 through 5...B196 - 206
1241(chain B and (resid 1 or resid 3 through 5...B208 - 210
1251(chain B and (resid 1 or resid 3 through 5...B212 - 218
1261(chain B and (resid 1 or resid 3 through 5...B220
1271(chain B and (resid 1 or resid 3 through 5...B222 - 223
1281(chain B and (resid 1 or resid 3 through 5...B225
1291(chain B and (resid 1 or resid 3 through 5...B227 - 239
1301(chain B and (resid 1 or resid 3 through 5...B241 - 251
1311(chain B and (resid 1 or resid 3 through 5...B253 - 276
1321(chain B and (resid 1 or resid 3 through 5...B278
1331(chain B and (resid 1 or resid 3 through 5...B1 - 278
1341(chain B and (resid 1 or resid 3 through 5...B1 - 278
1351(chain B and (resid 1 or resid 3 through 5...B1 - 278
1361(chain B and (resid 1 or resid 3 through 5...B1 - 278
211(chain D and (resid 1 or resid 3 through 5...D1
221(chain D and (resid 1 or resid 3 through 5...D3 - 5
231(chain D and (resid 1 or resid 3 through 5...D7 - 15
241(chain D and (resid 1 or resid 3 through 5...D17 - 25
251(chain D and (resid 1 or resid 3 through 5...D28 - 31
261(chain D and (resid 1 or resid 3 through 5...D33 - 35
271(chain D and (resid 1 or resid 3 through 5...D38 - 42
281(chain D and (resid 1 or resid 3 through 5...D44 - 45
291(chain D and (resid 1 or resid 3 through 5...D48 - 51
2101(chain D and (resid 1 or resid 3 through 5...D53
2111(chain D and (resid 1 or resid 3 through 5...D55
2121(chain D and (resid 1 or resid 3 through 5...D57 - 70
2131(chain D and (resid 1 or resid 3 through 5...D72 - 77
2141(chain D and (resid 1 or resid 3 through 5...D79 - 86
2151(chain D and (resid 1 or resid 3 through 5...D88 - 90
2161(chain D and (resid 1 or resid 3 through 5...D92 - 102
2171(chain D and (resid 1 or resid 3 through 5...D104 - 121
2181(chain D and (resid 1 or resid 3 through 5...D124 - 125
2191(chain D and (resid 1 or resid 3 through 5...D127 - 136
2201(chain D and (resid 1 or resid 3 through 5...D139 - 156
2211(chain D and (resid 1 or resid 3 through 5...D158 - 178
2221(chain D and (resid 1 or resid 3 through 5...D180 - 194
2231(chain D and (resid 1 or resid 3 through 5...D196 - 206
2241(chain D and (resid 1 or resid 3 through 5...D208 - 210
2251(chain D and (resid 1 or resid 3 through 5...D212 - 218
2261(chain D and (resid 1 or resid 3 through 5...D220
2271(chain D and (resid 1 or resid 3 through 5...D222 - 223
2281(chain D and (resid 1 or resid 3 through 5...D225
2291(chain D and (resid 1 or resid 3 through 5...D227 - 239
2301(chain D and (resid 1 or resid 3 through 5...D241 - 251
2311(chain D and (resid 1 or resid 3 through 5...D253 - 276
2321(chain D and (resid 1 or resid 3 through 5...D278
2331(chain D and (resid 1 or resid 3 through 5...D900 - 903
112(chain A and ((resid -6 and (name N or name...A-6
122(chain A and ((resid -6 and (name N or name...A-8 - 348
132(chain A and ((resid -6 and (name N or name...A-8 - 348
142(chain A and ((resid -6 and (name N or name...A-8 - 348
152(chain A and ((resid -6 and (name N or name...A-8 - 348
212(chain C and (resid -6 through -3 or resid -1...C-6 - -3
222(chain C and (resid -6 through -3 or resid -1...C-1 - 2
232(chain C and (resid -6 through -3 or resid -1...C4 - 5
242(chain C and (resid -6 through -3 or resid -1...C7 - 15
252(chain C and (resid -6 through -3 or resid -1...C17 - 18
262(chain C and (resid -6 through -3 or resid -1...C20 - 36
272(chain C and (resid -6 through -3 or resid -1...C38 - 48
282(chain C and (resid -6 through -3 or resid -1...C50 - 57
292(chain C and (resid -6 through -3 or resid -1...C59 - 67
2102(chain C and (resid -6 through -3 or resid -1...C70 - 74
2112(chain C and (resid -6 through -3 or resid -1...C77 - 90
2122(chain C and (resid -6 through -3 or resid -1...C92 - 96
2132(chain C and (resid -6 through -3 or resid -1...C98
2142(chain C and (resid -6 through -3 or resid -1...C100 - 109
2152(chain C and (resid -6 through -3 or resid -1...C111 - 124
2162(chain C and (resid -6 through -3 or resid -1...C127 - 135
2172(chain C and (resid -6 through -3 or resid -1...C137 - 141
2182(chain C and (resid -6 through -3 or resid -1...C143 - 148
2192(chain C and (resid -6 through -3 or resid -1...C150 - 156
2202(chain C and (resid -6 through -3 or resid -1...C158
2212(chain C and (resid -6 through -3 or resid -1...C160 - 161
2222(chain C and (resid -6 through -3 or resid -1...C163 - 176
2232(chain C and (resid -6 through -3 or resid -1...C178 - 181
2242(chain C and (resid -6 through -3 or resid -1...C183 - 191
2252(chain C and (resid -6 through -3 or resid -1...C193 - 203
2262(chain C and (resid -6 through -3 or resid -1...C205 - 228
2272(chain C and (resid -6 through -3 or resid -1...C230 - 231
2282(chain C and (resid -6 through -3 or resid -1...C237 - 242
2292(chain C and (resid -6 through -3 or resid -1...C244 - 253
2302(chain C and (resid -6 through -3 or resid -1...C256 - 257
2312(chain C and (resid -6 through -3 or resid -1...C259 - 287
2322(chain C and (resid -6 through -3 or resid -1...C289 - 295
2332(chain C and (resid -6 through -3 or resid -1...C297 - 310
2342(chain C and (resid -6 through -3 or resid -1...C312 - 313
2352(chain C and (resid -6 through -3 or resid -1...C315 - 322
2362(chain C and (resid -6 through -3 or resid -1...C324 - 348
2372(chain C and (resid -6 through -3 or resid -1...C900 - 901

NCS ensembles :
ID
1
2

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein PqsC


Mass: 40321.777 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: pqsC, PA0998 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I4X1
#2: Protein PqsB


Mass: 30547.760 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: pqsB, PA0997 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I4X2

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Non-polymers , 6 types, 1539 molecules

#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: SO4
#4: Chemical ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL


Mass: 118.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#5: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#6: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#7: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1518 / 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: 2.66 Å3/Da / Density % sol: 53.81 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.7
Details: 0.1 M Bis-Tris (pH 6.7), 0.2 M Lithium sulfate, 14% PEG 3350, 5% MPD

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jun 18, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.53→47.122 Å / Num. obs: 224695 / % possible obs: 100 % / Redundancy: 7.4 % / Biso Wilson estimate: 17.59 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.075 / Rpim(I) all: 0.029 / Rrim(I) all: 0.081 / Net I/σ(I): 14.1
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
1.53-1.567.61.13783877110310.7410.4361.219299.8
8.38-47.126.90.0261071515620.9990.010.02846.799.3

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Processing

Software
NameVersionClassification
PHENIXdev_2875refinement
Aimless0.5.26data scaling
PDB_EXTRACT3.22data extraction
Cootmodel building
PHENIXphasing
XDSdata reduction
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 6ESZ

6esz


Resolution: 1.53→47.122 Å / SU ML: 0.13 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 15.93
RfactorNum. reflection% reflection
Rfree0.1579 10962 4.88 %
Rwork0.1395 --
obs0.1404 224558 99.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 158.77 Å2 / Biso mean: 29.2113 Å2 / Biso min: 9.8 Å2
Refinement stepCycle: final / Resolution: 1.53→47.122 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9681 0 256 1518 11455
Biso mean--53.62 40.33 -
Num. residues----1265
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00510672
X-RAY DIFFRACTIONf_angle_d0.90214670
X-RAY DIFFRACTIONf_chiral_restr0.0521637
X-RAY DIFFRACTIONf_plane_restr0.0071936
X-RAY DIFFRACTIONf_dihedral_angle_d15.0146638
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11B2616X-RAY DIFFRACTION4.313TORSIONAL
12D2616X-RAY DIFFRACTION4.313TORSIONAL
21A3466X-RAY DIFFRACTION4.313TORSIONAL
22C3466X-RAY DIFFRACTION4.313TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
1.53-1.54740.27983520.245770827434
1.5474-1.56560.24153680.236670107378
1.5656-1.58470.25073680.221970497417
1.5847-1.60470.22613560.214770537409
1.6047-1.62590.22393830.207870417424
1.6259-1.64810.23693270.205370307357
1.6481-1.67170.22053450.200171197464
1.6717-1.69660.22173820.195570087390
1.6966-1.72320.18933370.188471117448
1.7232-1.75140.19783740.182870497423
1.7514-1.78160.18923780.174770367414
1.7816-1.8140.20793600.169271497509
1.814-1.84890.17423730.156969857358
1.8489-1.88660.16293760.153170937469
1.8866-1.92770.17233660.146671217487
1.9277-1.97250.17383230.140471117434
1.9725-2.02180.15883610.138570667427
2.0218-2.07650.14133550.136471297484
2.0765-2.13760.14843730.12871157488
2.1376-2.20660.15513900.131370847474
2.2066-2.28550.15393960.124470907486
2.2855-2.3770.14183710.120971197490
2.377-2.48510.15583680.124971277495
2.4851-2.61610.14693600.124671317491
2.6161-2.780.14283570.124971827539
2.78-2.99470.13873700.126371747544
2.9947-3.29590.16543600.129272227582
3.2959-3.77270.13653550.118872387593
3.7727-4.75250.11974000.105572987698
4.7525-47.14430.15833780.156575747952
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.0648-0.06370.20867.1623-6.48425.0574-0.09490.12530.0837-0.13680.29540.42640.1149-0.1797-0.1380.246-0.0995-0.02460.30060.01480.225-26.0759-15.0141-0.7997
23.0754-1.07580.05934.7384-1.02084.5620.0229-0.1823-0.45770.25850.09860.3890.4331-0.554-0.10430.358-0.10250.00630.18650.00190.2459-36.6049-46.858427.3182
35.25530.9877-2.07970.87290.90226.5198-0.0986-0.0766-0.4415-0.08310.0264-0.25060.34150.40550.14580.20580.03530.02070.1226-0.06010.1944-16.2779-38.525217.8295
40.57140.07540.08570.8985-0.09821.4335-0.06170.0862-0.049-0.04450.0685-0.06790.12470.13620.00250.1459-0.02930.01690.1522-0.03080.1173-20.0087-26.883620.2308
51.04820.01810.23391.1953-0.18421.5293-0.06760.15220.0213-0.12440.06130.050.0137-0.039-0.00710.1384-0.0772-0.01090.1313-0.01570.1237-31.2778-22.891917.7321
66.84950.20281.78948.7075-1.58957.4418-0.1089-0.3198-0.45430.62620.19110.44670.5532-0.3357-0.19460.3478-0.06690.07170.1638-0.0020.1762-32.8691-35.110741.0129
72.211-0.3560.69262.00840.10181.9622-0.05380.1501-0.0509-0.1550.01230.21270.1008-0.1940.04960.1719-0.0813-0.01190.1929-0.02540.1468-41.0404-30.078112.0806
81.9597-0.5596-0.67361.62110.82932.3795-0.0680.3305-0.128-0.27990.05890.07720.05810.14090.01080.2127-0.0996-0.01670.2427-0.02790.1441-34.3284-28.0756.8052
91.17040.10270.48610.5725-0.16251.9806-0.0428-0.06440.1120.0210.01480.0415-0.19970.01090.04240.185-0.02660.00980.1507-0.02810.149-22.5489-5.691439.2813
100.8626-0.36370.99453.9573-3.52935.61340.0047-0.11550.04630.01080.19470.3286-0.0671-0.2676-0.20480.1055-0.03190.00880.1313-0.02490.1321-31.6236-13.889233.0721
111.23670.18350.74350.65970.02142.4274-0.0730.03090.0791-0.04970.02420.0563-0.14450.02760.04590.1275-0.04160.00360.099-0.01440.1145-24.8406-12.241228.2009
121.4740.1734-0.28291.5775-0.63672.2805-0.0685-0.0349-0.0618-0.0915-0.0064-0.20290.12790.28890.09240.1249-0.04320.0060.1501-0.06290.1075-12.281-16.81331.38
132.024-0.0348-0.28282.3548-1.98972.8791-0.0533-0.06480.16380.02950.0986-0.0673-0.32870.2619-0.01140.1902-0.11310.00920.1872-0.03860.1612-9.247-1.063729.834
143.7521-1.97480.5999.2992-1.46683.2134-0.02220.17480.3368-0.17110.00740.1742-0.3550.0904-0.01420.162-0.10420.01430.1711-0.00780.1266-14.2802-2.432123.1235
154.44761.382-3.22050.8223-1.12412.9180.2175-0.3302-0.14610.1359-0.1893-0.0873-0.10240.25590.04060.1596-0.0599-0.05860.15280.01260.179714.32489.89272.6851
161.73230.32750.00070.65630.1880.88170.0718-0.014-0.17250.0299-0.0243-0.15370.0270.0913-0.03040.118-0.0089-0.02120.11070.00710.192113.74767.906-9.3982
171.65140.19490.26590.66010.20231.58670.067-0.20060.0950.1088-0.0402-0.105-0.17670.0909-0.01190.1652-0.0597-0.01070.1412-0.00520.190114.605320.4742-0.3844
180.85840.1304-0.09461.1998-0.37871.63190.00140.07490.0534-0.1510.0290.0661-0.1469-0.1624-0.00060.0996-0.0109-0.01920.13770.01020.1426-14.968911.2287-23.1229
191.83770.0016-0.59280.76340.74652.8640.0283-0.0120.28110.0045-0.0340.0737-0.2254-0.0868-0.02630.14720.0033-0.00420.079-0.00410.1832-8.202822.8627-13.1398
201.14230.22350.3660.63590.21061.85780.0345-0.10810.07820.0519-0.02510.0006-0.0994-0.114-0.02220.0861-0.01380.00510.0829-0.00290.1239-7.091612.325-10.1212
210.90370.84230.39521.9884-0.0441.57010.0113-0.099-0.2660.1387-0.1290.02610.3753-0.09550.10020.1163-0.009-0.02430.1060.03720.1729-7.7406-5.0041-8.1309
226.64545.0213-1.94157.5201-2.72163.2092-0.11880.2590.0644-0.44310.0083-0.14440.11230.1940.13850.12630.01160.01360.1424-0.02120.09831.9975.6328-29.4126
231.23780.7254-1.62652.599-1.2683.2678-0.0161-0.0073-0.0849-0.09150.10110.12640.1867-0.2482-0.09310.0818-0.0468-0.02520.14050.02070.1631-18.2381-2.8487-13.484
245.7282-2.6592-1.00783.65070.59591.7507-0.0001-0.25120.05050.0220.06160.1353-0.0644-0.1705-0.05670.0902-0.0382-0.01250.1393-0.00580.1205-20.77646.8178-8.0023
253.1386-0.3575-0.44893.57830.00013.9682-0.0596-0.39780.15650.36130.04190.3704-0.1597-0.33560.03020.0818-0.0291-0.01290.1475-0.00810.1727-15.54225.4661-3.4511
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid -8 through 12 )A-8 - 12
2X-RAY DIFFRACTION2chain 'A' and (resid 13 through 45 )A13 - 45
3X-RAY DIFFRACTION3chain 'A' and (resid 46 through 69 )A46 - 69
4X-RAY DIFFRACTION4chain 'A' and (resid 70 through 175 )A70 - 175
5X-RAY DIFFRACTION5chain 'A' and (resid 176 through 212 )A176 - 212
6X-RAY DIFFRACTION6chain 'A' and (resid 213 through 237 )A213 - 237
7X-RAY DIFFRACTION7chain 'A' and (resid 238 through 314 )A238 - 314
8X-RAY DIFFRACTION8chain 'A' and (resid 315 through 348 )A315 - 348
9X-RAY DIFFRACTION9chain 'B' and (resid 1 through 49 )B1 - 49
10X-RAY DIFFRACTION10chain 'B' and (resid 50 through 80 )B50 - 80
11X-RAY DIFFRACTION11chain 'B' and (resid 81 through 145 )B81 - 145
12X-RAY DIFFRACTION12chain 'B' and (resid 146 through 201 )B146 - 201
13X-RAY DIFFRACTION13chain 'B' and (resid 202 through 252 )B202 - 252
14X-RAY DIFFRACTION14chain 'B' and (resid 253 through 278 )B253 - 278
15X-RAY DIFFRACTION15chain 'C' and (resid -6 through 25 )C-6 - 25
16X-RAY DIFFRACTION16chain 'C' and (resid 26 through 175 )C26 - 175
17X-RAY DIFFRACTION17chain 'C' and (resid 176 through 348 )C176 - 348
18X-RAY DIFFRACTION18chain 'D' and (resid 1 through 33 )D1 - 33
19X-RAY DIFFRACTION19chain 'D' and (resid 34 through 88 )D34 - 88
20X-RAY DIFFRACTION20chain 'D' and (resid 89 through 153 )D89 - 153
21X-RAY DIFFRACTION21chain 'D' and (resid 154 through 176 )D154 - 176
22X-RAY DIFFRACTION22chain 'D' and (resid 177 through 201 )D177 - 201
23X-RAY DIFFRACTION23chain 'D' and (resid 202 through 238 )D202 - 238
24X-RAY DIFFRACTION24chain 'D' and (resid 239 through 264 )D239 - 264
25X-RAY DIFFRACTION25chain 'D' and (resid 265 through 283 )D265 - 283

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