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- PDB-6et1: Crystal structure of PqsBC from Pseudomonas aeruginosa (crystal f... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6et1
TitleCrystal structure of PqsBC from Pseudomonas aeruginosa (crystal form 2)
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
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 / SAD / Resolution: 2.65 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 1.2Nov 6, 2024Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

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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
E: PqsC
F: PqsB
G: PqsC
H: PqsB


Theoretical massNumber of molelcules
Total (without water)283,6068
Polymers283,6068
Non-polymers00
Water12,953719
1
A: PqsC
B: PqsB


Theoretical massNumber of molelcules
Total (without water)70,9022
Polymers70,9022
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4480 Å2
ΔGint-27 kcal/mol
Surface area23050 Å2
MethodPISA
2
C: PqsC
D: PqsB


Theoretical massNumber of molelcules
Total (without water)70,9022
Polymers70,9022
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4420 Å2
ΔGint-27 kcal/mol
Surface area23000 Å2
MethodPISA
3
E: PqsC
F: PqsB


Theoretical massNumber of molelcules
Total (without water)70,9022
Polymers70,9022
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4440 Å2
ΔGint-29 kcal/mol
Surface area23590 Å2
MethodPISA
4
G: PqsC
H: PqsB


Theoretical massNumber of molelcules
Total (without water)70,9022
Polymers70,9022
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4440 Å2
ΔGint-26 kcal/mol
Surface area23230 Å2
MethodPISA
Unit cell
Length a, b, c (Å)151.479, 230.923, 134.255
Angle α, β, γ (deg.)90.000, 113.920, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid -5 through 32 or (resid 33...
21(chain C and (resid -5 through 36 or (resid 37...
31(chain E and (resid -5 through 32 or (resid 33...
41(chain G and (resid -5 through 32 or (resid 33...
12(chain B and (resid 1 through 30 or resid 32...
22(chain D and (resid 1 through 30 or resid 32...
32(chain F and (resid 1 through 30 or resid 32...
42(chain H and (resid 1 through 30 or resid 32...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111LEULEUSERSER(chain A and (resid -5 through 32 or (resid 33...AA-5 - 3212 - 49
121GLUGLUGLUGLU(chain A and (resid -5 through 32 or (resid 33...AA3350
131ASNASNCYSCYS(chain A and (resid -5 through 32 or (resid 33...AA-6 - 34811 - 365
141ASNASNCYSCYS(chain A and (resid -5 through 32 or (resid 33...AA-6 - 34811 - 365
151ASNASNCYSCYS(chain A and (resid -5 through 32 or (resid 33...AA-6 - 34811 - 365
161ASNASNCYSCYS(chain A and (resid -5 through 32 or (resid 33...AA-6 - 34811 - 365
171ASNASNCYSCYS(chain A and (resid -5 through 32 or (resid 33...AA-6 - 34811 - 365
211LEULEUTRPTRP(chain C and (resid -5 through 36 or (resid 37...CC-5 - 3612 - 53
221GLNGLNGLNGLN(chain C and (resid -5 through 36 or (resid 37...CC3754
231LEULEUCYSCYS(chain C and (resid -5 through 36 or (resid 37...CC-5 - 34812 - 365
241LEULEUCYSCYS(chain C and (resid -5 through 36 or (resid 37...CC-5 - 34812 - 365
251LEULEUCYSCYS(chain C and (resid -5 through 36 or (resid 37...CC-5 - 34812 - 365
261LEULEUCYSCYS(chain C and (resid -5 through 36 or (resid 37...CC-5 - 34812 - 365
311LEULEUSERSER(chain E and (resid -5 through 32 or (resid 33...EE-5 - 3212 - 49
321GLUGLUGLUGLU(chain E and (resid -5 through 32 or (resid 33...EE3350
331HISHISCYSCYS(chain E and (resid -5 through 32 or (resid 33...EE-9 - 3488 - 365
341HISHISCYSCYS(chain E and (resid -5 through 32 or (resid 33...EE-9 - 3488 - 365
351HISHISCYSCYS(chain E and (resid -5 through 32 or (resid 33...EE-9 - 3488 - 365
361HISHISCYSCYS(chain E and (resid -5 through 32 or (resid 33...EE-9 - 3488 - 365
371HISHISCYSCYS(chain E and (resid -5 through 32 or (resid 33...EE-9 - 3488 - 365
411LEULEUSERSER(chain G and (resid -5 through 32 or (resid 33...GG-5 - 3212 - 49
421GLUGLUGLUGLU(chain G and (resid -5 through 32 or (resid 33...GG3350
431LEULEUCYSCYS(chain G and (resid -5 through 32 or (resid 33...GG-5 - 34812 - 365
441LEULEUCYSCYS(chain G and (resid -5 through 32 or (resid 33...GG-5 - 34812 - 365
451LEULEUCYSCYS(chain G and (resid -5 through 32 or (resid 33...GG-5 - 34812 - 365
461LEULEUCYSCYS(chain G and (resid -5 through 32 or (resid 33...GG-5 - 34812 - 365
471LEULEUCYSCYS(chain G and (resid -5 through 32 or (resid 33...GG-5 - 34812 - 365
112METMETGLYGLY(chain B and (resid 1 through 30 or resid 32...BB1 - 301 - 30
122GLUGLULEULEU(chain B and (resid 1 through 30 or resid 32...BB32 - 4632 - 46
132GLUGLUVALVAL(chain B and (resid 1 through 30 or resid 32...BB48 - 5148 - 51
142LYSLYSLYSLYS(chain B and (resid 1 through 30 or resid 32...BB5252
152METMETGLUGLU(chain B and (resid 1 through 30 or resid 32...BB1 - 2801 - 280
162METMETGLUGLU(chain B and (resid 1 through 30 or resid 32...BB1 - 2801 - 280
172METMETGLUGLU(chain B and (resid 1 through 30 or resid 32...BB1 - 2801 - 280
182METMETGLUGLU(chain B and (resid 1 through 30 or resid 32...BB1 - 2801 - 280
192METMETGLUGLU(chain B and (resid 1 through 30 or resid 32...BB1 - 2801 - 280
212METMETGLYGLY(chain D and (resid 1 through 30 or resid 32...DD1 - 301 - 30
222GLUGLULEULEU(chain D and (resid 1 through 30 or resid 32...DD32 - 4632 - 46
232GLUGLUILEILE(chain D and (resid 1 through 30 or resid 32...DD48 - 7048 - 70
242ASNASNSERSER(chain D and (resid 1 through 30 or resid 32...DD72 - 13772 - 137
252GLUGLUGLUGLU(chain D and (resid 1 through 30 or resid 32...DD138138
262METMETALAALA(chain D and (resid 1 through 30 or resid 32...DD1 - 2781 - 278
272METMETALAALA(chain D and (resid 1 through 30 or resid 32...DD1 - 2781 - 278
282METMETALAALA(chain D and (resid 1 through 30 or resid 32...DD1 - 2781 - 278
292METMETALAALA(chain D and (resid 1 through 30 or resid 32...DD1 - 2781 - 278
2102METMETALAALA(chain D and (resid 1 through 30 or resid 32...DD1 - 2781 - 278
2112METMETALAALA(chain D and (resid 1 through 30 or resid 32...DD1 - 2781 - 278
312METMETGLYGLY(chain F and (resid 1 through 30 or resid 32...FF1 - 301 - 30
322GLUGLULEULEU(chain F and (resid 1 through 30 or resid 32...FF32 - 4632 - 46
332GLUGLUVALVAL(chain F and (resid 1 through 30 or resid 32...FF48 - 5148 - 51
342LYSLYSLYSLYS(chain F and (resid 1 through 30 or resid 32...FF5252
352METMETGLYGLY(chain F and (resid 1 through 30 or resid 32...FF1 - 2791 - 279
362METMETGLYGLY(chain F and (resid 1 through 30 or resid 32...FF1 - 2791 - 279
372METMETGLYGLY(chain F and (resid 1 through 30 or resid 32...FF1 - 2791 - 279
382METMETGLYGLY(chain F and (resid 1 through 30 or resid 32...FF1 - 2791 - 279
392METMETGLYGLY(chain F and (resid 1 through 30 or resid 32...FF1 - 2791 - 279
412METMETGLYGLY(chain H and (resid 1 through 30 or resid 32...HH1 - 301 - 30
422GLUGLULEULEU(chain H and (resid 1 through 30 or resid 32...HH32 - 4632 - 46
432GLUGLUVALVAL(chain H and (resid 1 through 30 or resid 32...HH48 - 5148 - 51
442LYSLYSLYSLYS(chain H and (resid 1 through 30 or resid 32...HH5252
452METMETALAALA(chain H and (resid 1 through 30 or resid 32...HH1 - 2781 - 278
462METMETALAALA(chain H and (resid 1 through 30 or resid 32...HH1 - 2781 - 278
472METMETALAALA(chain H and (resid 1 through 30 or resid 32...HH1 - 2781 - 278
482METMETALAALA(chain H and (resid 1 through 30 or resid 32...HH1 - 2781 - 278
492METMETALAALA(chain H and (resid 1 through 30 or resid 32...HH1 - 2781 - 278

NCS ensembles :
ID
1
2

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Components

#1: Protein
PqsC


Mass: 40353.840 Da / Num. of mol.: 4
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.: 4
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
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 719 / 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: 3.87 Å3/Da / Density % sol: 68.25 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8
Details: 0.1 M HEPES (pH 8.0), 0.2 M Ammonium sulfate, 30% Poly(acrylic acid sodium salt) 2100

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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: Aug 28, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.65→48.114 Å / Num. obs: 121019 / % possible obs: 99.4 % / Redundancy: 3.9 % / Biso Wilson estimate: 45.87 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.113 / Rpim(I) all: 0.065 / Rrim(I) all: 0.131 / Net I/σ(I): 10.7
Reflection shell

Diffraction-ID: 1 / Redundancy: 4 %

Resolution (Å)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all% possible all
2.65-2.70.96759270.6030.5491.11499
14.51-48.110.027500.9990.0110.02396.7

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Processing

Software
NameVersionClassification
Aimless0.3.11data scaling
PHENIX1.12_2829refinement
PDB_EXTRACT3.22data extraction
BALBESphasing
AutoSolphasing
XDSdata reduction
RefinementMethod to determine structure: SAD / Resolution: 2.65→48.114 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.54
RfactorNum. reflection% reflection
Rfree0.2032 5978 4.94 %
Rwork0.1811 --
obs0.1822 120977 99.34 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 177.25 Å2 / Biso mean: 68.3915 Å2 / Biso min: 16.64 Å2
Refinement stepCycle: final / Resolution: 2.65→48.114 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19149 0 0 719 19868
Biso mean---48.02 -
Num. residues----2513
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00219663
X-RAY DIFFRACTIONf_angle_d0.54726746
X-RAY DIFFRACTIONf_chiral_restr0.0432982
X-RAY DIFFRACTIONf_plane_restr0.0033545
X-RAY DIFFRACTIONf_dihedral_angle_d12.44511865
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A7805X-RAY DIFFRACTION8.706TORSIONAL
12C7805X-RAY DIFFRACTION8.706TORSIONAL
13E7805X-RAY DIFFRACTION8.706TORSIONAL
14G7805X-RAY DIFFRACTION8.706TORSIONAL
21B6306X-RAY DIFFRACTION8.706TORSIONAL
22D6306X-RAY DIFFRACTION8.706TORSIONAL
23F6306X-RAY DIFFRACTION8.706TORSIONAL
24H6306X-RAY DIFFRACTION8.706TORSIONAL
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.65-2.68010.34041650.31173790395599
2.6801-2.71170.33832020.29393844404699
2.7117-2.74470.28721830.27853820400399
2.7447-2.77950.3072330.27833756398999
2.7795-2.8160.33021680.28243877404599
2.816-2.85460.32022090.26943779398899
2.8546-2.89540.28451880.26453849403799
2.8954-2.93860.29372080.26433827403599
2.9386-2.98450.27322020.26023812401499
2.9845-3.03340.26341860.25738524038100
3.0334-3.08570.30781910.25273830402199
3.0857-3.14180.28771800.2393851403199
3.1418-3.20220.23752130.22193802401599
3.2022-3.26760.24812210.20553813403499
3.2676-3.33860.22951860.2073825401199
3.3386-3.41630.2322030.201738154018100
3.4163-3.50170.20491940.19413833402799
3.5017-3.59630.22552240.18673803402799
3.5963-3.70210.19941970.17123843404099
3.7021-3.82160.19291840.1653862404699
3.8216-3.95810.20981990.1593847404699
3.9581-4.11650.17262100.14663808401899
4.1165-4.30370.14942280.131738234051100
4.3037-4.53050.13751990.123938354034100
4.5305-4.81410.13811900.11938774067100
4.8141-5.18540.14642230.12523822404599
5.1854-5.70640.15152030.145638424045100
5.7064-6.53040.18421840.155139024086100
6.5304-8.2210.17752080.165338524060100
8.221-48.12150.15841970.15913908410599
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)
15.08741.8067-0.10091.57640.08981.22080.3717-0.17140.06610.3659-0.38690.37740.3288-0.64230.02190.4476-0.01640.1010.47920.02250.452-44.5983-30.399745.801
22.99691.0575-0.03633.9733-0.20511.2312-0.00970.5277-0.05560.0671-0.01550.67590.3102-0.7815-0.05420.4611-0.1278-0.02330.6621-0.10380.4541-50.1384-40.354133.35
35.4691-0.47611.2590.17990.90717.82290.09380.271-0.0357-0.0192-0.0836-0.1126-0.1257-0.31620.03230.3007-0.05580.020.2465-0.05710.2424-36.6699-32.884239.7461
43.83130.7972-0.07371.0416-0.52980.58520.27910.2316-0.50290.4286-0.16220.12610.4167-0.5613-0.1250.6982-0.23080.05480.5692-0.14260.4351-46.6266-43.538238.1094
53.04090.97440.57472.95680.75973.44790.0355-0.0398-0.1290.3308-0.0519-0.00040.5098-0.33040.03090.3848-0.13620.09940.39850.02020.2846-38.5095-39.291745.4392
60.7788-1.1471-0.40443.39770.87370.25540.2783-0.0627-1.1478-0.13190.09520.20351.0698-0.7749-0.5360.9115-0.4550.08850.782-0.10390.9414-46.0159-60.703337.6178
74.42241.48240.97114.90371.6010.86690.1072-0.5939-0.22080.9023-0.19870.01790.8687-0.4120.10530.8125-0.14890.08680.6150.04870.3619-40.6324-38.01859.3959
83.72650.0512-0.78122.7823-0.01352.11090.0175-0.3004-0.18890.5426-0.21030.65280.5671-0.65750.14430.5608-0.20630.13320.5622-0.08520.4639-48.6402-37.454153.2989
92.3611-0.76951.63473.80581.24344.6143-0.04170.5376-0.3779-0.23130.17490.03680.78520.3359-0.16110.3341-0.17010.03630.3331-0.11230.3734-18.1474-47.180822.3125
104.18710.3266-0.48165.07062.51712.7379-0.0709-0.1428-0.46820.21420.1267-0.24080.67290.0908-0.10150.4418-0.044-0.0470.21980.02710.3132-20.6648-51.279936.4463
113.87572.35912.01066.77015.39964.3389-0.2767-0.0291-0.48040.1755-0.31680.45530.9871-0.57490.55570.6818-0.13620.06590.4104-0.01920.4561-30.1447-55.369437.2952
124.95470.5751-1.96047.4307-0.52651.7021-0.0976-0.2544-0.00440.3268-0.0263-0.16870.2669-0.27090.11820.2963-0.0468-0.0010.2887-0.010.1759-27.0699-37.80740.2285
131.3455-1.3432-1.76582.59490.30235.3014-0.03670.1807-0.1142-0.09820.0738-0.13170.32130.0088-0.07020.3829-0.1450.00780.3622-0.06590.3706-26.2432-45.66230.7645
143.31971.60721.15035.09781.49392.0896-0.16240.44320.0968-0.35170.02330.37150.1869-0.3820.0840.3437-0.09290.04180.4723-0.04980.2566-30.3008-41.292321.9459
156.19997.09856.65528.13827.63177.1579-0.29480.9980.0863-1.03180.7303-0.2349-0.38980.4748-0.37140.5672-0.01720.01020.52360.03890.369-19.9661-27.987518.8488
164.4142-0.2815-0.34964.330.77051.0666-0.20680.2954-0.2422-0.2040.2608-0.3557-0.01040.0661-0.09930.408-0.05890.02810.2598-0.01920.2599-15.4543-35.852125.4866
170.18150.05890.23651.8773-0.63330.6084-0.0097-0.12090.0180.45740.11590.4314-0.3666-0.7205-0.34580.76390.52650.12821.39310.32130.8371-81.678634.006648.2066
182.8468-0.96631.34812.6594-0.92751.99880.05670.1903-0.1918-0.15540.01620.4523-0.137-0.5435-0.07560.54640.36860.07161.03880.22820.6827-70.842722.568441.3618
192.5445-1.97860.79443.5921-0.98720.45070.04310.04660.06320.01710.02970.0732-0.2547-0.1339-0.04750.78280.50060.18340.96170.2890.6014-67.348335.569538.2855
200.4319-0.34170.14350.6243-0.20170.0761-0.0482-0.04430.23830.39870.16140.2564-0.5882-0.4639-0.1741.13670.70480.20031.14680.37740.8387-74.435642.513850.5532
210.27780.16130.17720.12190.06110.1913-0.07430.10160.1762-0.03060.01270.4464-0.1571-0.2572-0.19441.01320.77860.12571.25260.33080.8674-79.816444.64340.4264
221.99480.39311.16250.3311-0.47922.72330.26350.23810.34030.2216-0.1796-0.4547-0.3015-0.0327-0.05960.5260.22410.18170.52140.15110.4756-43.808423.044850.4792
233.3035-0.63381.523.735-3.64353.8166-0.0514-0.15190.62160.25890.017-0.1972-0.7167-0.16110.02510.86570.24850.18540.4590.08870.5942-48.469736.537554.4265
241.2952-1.37351.08984.9128-3.62062.7985-0.0241-0.09080.33480.17860.24550.0166-0.6464-0.5213-0.19310.99140.44510.19460.75650.19740.6211-57.216836.012359.8588
251.6082-1.01960.88230.8543-0.7721.2151-0.04850.040.40020.2360.1103-0.1057-0.4003-0.17520.0830.8460.45130.22690.7160.28570.6716-57.318738.21241.9459
260.7663-0.92691.26855.6735-3.15882.6912-0.12320.06750.3177-0.12640.0449-0.3369-0.3089-0.17910.10740.70940.34630.250.63150.28540.6708-53.538629.69149.885
270.6096-0.47461.04013.4782-1.51533.06290.18740.20660.07460.03120.13930.0589-0.2513-0.6613-0.34570.41510.28680.10470.69620.20990.5014-56.349419.872446.5349
281.2456-0.34170.5170.43950.13071.84880.27210.38210.1895-0.1803-0.1228-0.2255-0.3905-0.02460.0830.65930.3550.14970.71420.29070.5432-44.588823.895137.5653
291.61240.1465-0.20171.9014-1.23922.07720.03190.07950.0968-0.8040.0046-0.0982-0.0580.0504-0.0380.44160.03540.11010.3557-0.01840.195-7.767-1.723517.5498
303.34211.547-0.61544.5557-0.13671.99380.09760.15110.5075-0.18670.199-0.0005-0.57480.0493-0.27970.47440.06180.10730.32620.00640.2721-9.422915.119919.4939
315.54074.50714.26633.89883.26187.14720.1917-0.04410.71260.19860.01690.5775-0.6965-0.4902-0.1790.45580.12710.1430.34310.03650.3583-20.782913.201631.2819
321.0836-0.2274-0.78763.0509-0.32781.81980.11830.02160.14080.25290.0777-0.3413-0.24480.0334-0.17650.36020.00620.05540.2933-0.03840.2817-8.06566.274125.6768
333.68010.4706-0.82124.6784-0.3391.16270.1916-0.13250.0691-0.0774-0.0554-0.5492-0.03060.1605-0.10250.2878-0.01460.11080.28890.05430.2108-2.20472.019325.4258
341.6380.845-1.47340.8530.51255.21240.3141-0.14861.0527-0.39460.1741-1.3793-0.60140.1972-0.4530.8309-0.22470.18270.5015-0.09750.89973.666424.501532.9268
352.370.1178-0.4583.02710.9323.7445-0.02350.0555-0.0225-0.4520.1177-0.7324-0.02480.2815-0.08250.4008-0.02470.14440.2865-0.01980.42382.88251.932313.7989
362.45970.15031.39521.2877-0.68581.7907-0.0551-0.61160.37470.2870.1572-0.0365-0.0525-0.0568-0.10110.3527-0.06490.08340.3503-0.02190.2187-12.17213.822655.576
371.88230.42820.44943.79670.03013.94830.2283-0.38230.08780.2279-0.0927-0.43930.08590.6764-0.14230.2012-0.06190.00380.4433-0.0170.32590.93921.847648.5835
382.58610.0193-0.28644.23061.80362.60870.1884-0.31720.56260.19730.2217-0.6699-0.54390.6815-0.37620.4354-0.18330.05670.5637-0.160.48993.012310.709742.8796
391.76910.4269-0.55173.30471.53154.52950.2314-0.04760.1063-0.0618-0.0731-0.3382-0.09570.2641-0.16440.2552-0.04350.02160.2634-0.00490.1973-6.4528-0.192939.9144
402.4759-0.09690.21744.09020.55822.13990.2463-0.17930.3633-0.1381-0.19310.1176-0.3937-0.0899-0.02530.319-0.02640.07090.3061-0.00270.1666-17.71427.899143.9797
418.2938-5.8949-4.81537.14425.51434.2892-0.253-0.6923-0.58890.731-0.19821.22840.44770.01630.4180.4055-0.04590.02580.3920.00920.3126-27.2548-5.992347.6198
421.1008-0.080.28945.0212-1.31661.59390.0723-0.21010.02240.2711-0.1759-0.1110.1877-0.04540.09750.3135-0.06190.01740.334-0.02970.223-16.4242-6.438551.276
431.1364-0.50020.80091.2579-0.70653.8262-0.04990.0612-0.4625-0.15170.15940.50820.2608-0.0699-0.20120.44620.0898-0.05080.52480.17160.6348-46.581920.5578-7.2306
443.2003-0.07491.12733.6771-1.10992.8313-0.13250.4528-0.1319-0.32830.09390.1224-0.16980.06610.02790.43830.26360.05740.51460.08190.3993-38.687627.551-9.9943
452.38331.17522.88613.87550.13554.00090.03350.75050.387-0.6640.0935-0.4526-0.2610.4120.10170.65930.30230.14460.70330.28450.6097-22.744627.4201-5.6935
462.69860.32730.20880.82070.52992.2757-0.03210.1075-0.5456-0.13760.08360.06830.36470.1989-0.06040.53880.18870.03330.44630.13130.4804-30.998213.8152-2.8166
470.44950.8087-0.0473.2268-0.77471.0903-0.1925-0.00170.13740.05080.29480.1692-0.229-0.4914-0.04070.65440.36480.08730.69050.25310.4934-52.631553.0766-2.4162
484.4354-1.53984.38444.4739-1.68726.1538-0.30450.04150.50010.26810.2326-0.2936-0.5713-0.10930.17020.46540.19320.05820.51560.17270.4631-38.656248.2444-3.1286
493.601-1.47953.37654.0829-2.22044.48380.03220.54610.3412-0.4054-0.1781-0.31970.05290.18450.1660.56940.22020.08150.65610.27990.5367-37.486142.2074-11.584
500.18030.21320.27581.7038-1.74743.41110.13980.0923-0.11210.1423-0.01390.0310.07980.14230.08760.59430.29680.05610.59190.22360.4927-41.333235.53954.6896
510.3335-0.6984-0.11882.3632-0.10430.1749-0.1892-0.18190.16510.15240.16170.1765-0.2194-0.36640.23880.49670.28770.02360.64630.24680.552-46.412842.8375-3.334
522.9857-1.20241.94222.8822-1.44783.14130.0275-0.0828-0.09980.24580.33160.5246-0.13-0.4599-0.29450.60160.31020.16570.65960.28730.6018-56.139140.41354.2217
530.5673-0.30870.12140.23440.11250.51890.00420.0033-0.07150.03660.18380.4204-0.1785-0.3707-0.05330.63030.3015-0.00730.80940.39740.7243-60.233941.3635-6.8178
540.3016-0.06810.11460.0176-0.04260.2758-0.3444-0.19860.15630.49550.29210.18-0.5659-0.3910.10540.86770.41420.1660.86970.39940.6744-59.215851.3715.9989
553.5193-1.65862.86783.4052-2.44136.5857-0.5507-0.09640.46270.6997-0.0051-0.3866-0.83780.0480.71240.91340.28460.05740.61760.32510.6743-49.22353.80358.1571
560.4075-0.71760.17252.0747-0.95840.5995-0.1055-0.3358-0.08050.35910.3050.1002-0.0324-0.2390.33680.63830.40390.16140.75360.34090.5361-52.70643.667210.9378
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid -6 through 22 )A-6 - 22
2X-RAY DIFFRACTION2chain 'A' and (resid 23 through 115 )A23 - 115
3X-RAY DIFFRACTION3chain 'A' and (resid 116 through 144 )A116 - 144
4X-RAY DIFFRACTION4chain 'A' and (resid 145 through 175 )A145 - 175
5X-RAY DIFFRACTION5chain 'A' and (resid 176 through 212 )A176 - 212
6X-RAY DIFFRACTION6chain 'A' and (resid 213 through 243 )A213 - 243
7X-RAY DIFFRACTION7chain 'A' and (resid 244 through 272 )A244 - 272
8X-RAY DIFFRACTION8chain 'A' and (resid 273 through 348 )A273 - 348
9X-RAY DIFFRACTION9chain 'B' and (resid 1 through 26 )B1 - 26
10X-RAY DIFFRACTION10chain 'B' and (resid 27 through 67 )B27 - 67
11X-RAY DIFFRACTION11chain 'B' and (resid 68 through 88 )B68 - 88
12X-RAY DIFFRACTION12chain 'B' and (resid 89 through 116 )B89 - 116
13X-RAY DIFFRACTION13chain 'B' and (resid 117 through 138 )B117 - 138
14X-RAY DIFFRACTION14chain 'B' and (resid 139 through 201 )B139 - 201
15X-RAY DIFFRACTION15chain 'B' and (resid 202 through 217 )B202 - 217
16X-RAY DIFFRACTION16chain 'B' and (resid 218 through 279 )B218 - 279
17X-RAY DIFFRACTION17chain 'C' and (resid -5 through 69 )C-5 - 69
18X-RAY DIFFRACTION18chain 'C' and (resid 70 through 115 )C70 - 115
19X-RAY DIFFRACTION19chain 'C' and (resid 116 through 144 )C116 - 144
20X-RAY DIFFRACTION20chain 'C' and (resid 145 through 300 )C145 - 300
21X-RAY DIFFRACTION21chain 'C' and (resid 301 through 348 )C301 - 348
22X-RAY DIFFRACTION22chain 'D' and (resid 1 through 26 )D1 - 26
23X-RAY DIFFRACTION23chain 'D' and (resid 27 through 67 )D27 - 67
24X-RAY DIFFRACTION24chain 'D' and (resid 68 through 88 )D68 - 88
25X-RAY DIFFRACTION25chain 'D' and (resid 89 through 116 )D89 - 116
26X-RAY DIFFRACTION26chain 'D' and (resid 117 through 138 )D117 - 138
27X-RAY DIFFRACTION27chain 'D' and (resid 139 through 201 )D139 - 201
28X-RAY DIFFRACTION28chain 'D' and (resid 202 through 278 )D202 - 278
29X-RAY DIFFRACTION29chain 'E' and (resid -9 through 25 )E-9 - 25
30X-RAY DIFFRACTION30chain 'E' and (resid 26 through 88 )E26 - 88
31X-RAY DIFFRACTION31chain 'E' and (resid 89 through 115 )E89 - 115
32X-RAY DIFFRACTION32chain 'E' and (resid 116 through 175 )E116 - 175
33X-RAY DIFFRACTION33chain 'E' and (resid 176 through 212 )E176 - 212
34X-RAY DIFFRACTION34chain 'E' and (resid 213 through 243 )E213 - 243
35X-RAY DIFFRACTION35chain 'E' and (resid 244 through 348 )E244 - 348
36X-RAY DIFFRACTION36chain 'F' and (resid 1 through 26 )F1 - 26
37X-RAY DIFFRACTION37chain 'F' and (resid 27 through 67 )F27 - 67
38X-RAY DIFFRACTION38chain 'F' and (resid 68 through 88 )F68 - 88
39X-RAY DIFFRACTION39chain 'F' and (resid 89 through 138 )F89 - 138
40X-RAY DIFFRACTION40chain 'F' and (resid 139 through 201 )F139 - 201
41X-RAY DIFFRACTION41chain 'F' and (resid 202 through 217 )F202 - 217
42X-RAY DIFFRACTION42chain 'F' and (resid 218 through 279 )F218 - 279
43X-RAY DIFFRACTION43chain 'G' and (resid -5 through 175 )G-5 - 175
44X-RAY DIFFRACTION44chain 'G' and (resid 176 through 230 )G176 - 230
45X-RAY DIFFRACTION45chain 'G' and (resid 231 through 255 )G231 - 255
46X-RAY DIFFRACTION46chain 'G' and (resid 256 through 348 )G256 - 348
47X-RAY DIFFRACTION47chain 'H' and (resid 1 through 26 )H1 - 26
48X-RAY DIFFRACTION48chain 'H' and (resid 27 through 67 )H27 - 67
49X-RAY DIFFRACTION49chain 'H' and (resid 68 through 88 )H68 - 88
50X-RAY DIFFRACTION50chain 'H' and (resid 89 through 116 )H89 - 116
51X-RAY DIFFRACTION51chain 'H' and (resid 117 through 138 )H117 - 138
52X-RAY DIFFRACTION52chain 'H' and (resid 139 through 176 )H139 - 176
53X-RAY DIFFRACTION53chain 'H' and (resid 177 through 217 )H177 - 217
54X-RAY DIFFRACTION54chain 'H' and (resid 218 through 238 )H218 - 238
55X-RAY DIFFRACTION55chain 'H' and (resid 239 through 252 )H239 - 252
56X-RAY DIFFRACTION56chain 'H' and (resid 253 through 278 )H253 - 278

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