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- PDB-6wef: Copper-bound D92H variant of Campylobacter jejuni P19 -

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Basic information

Entry
Database: PDB / ID: 6wef
TitleCopper-bound D92H variant of Campylobacter jejuni P19
ComponentsUncharacterized protein
KeywordsTRANSPORT PROTEIN / iron transport / copper cofactor / periplasmic
Function / homologyPeriplasmic metal-binding protein Tp34-type / Periplasmic metal-binding protein Tp34-type superfamily / Fe2+ transport protein / metal ion binding / COPPER (II) ION / Iron transporter
Function and homology information
Biological speciesCampylobacter jejuni subsp. jejuni serotype O:23/36 (Campylobacter)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.501 Å
AuthorsChan, A.C. / Murphy, M.E.
Funding support Canada, 1items
OrganizationGrant numberCountry
Natural Sciences and Engineering Research Council (NSERC, Canada) Canada
CitationJournal: Metallomics / Year: 2020
Title: A copper site is required for iron transport by the periplasmic proteins P19 and FetP.
Authors: Chan, A.C.K. / Lin, H. / Koch, D. / Grass, G. / Nies, D.H. / Murphy, M.E.P.
History
DepositionApr 2, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 10, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: 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
C: Uncharacterized protein
D: Uncharacterized protein
A: Uncharacterized protein
B: Uncharacterized protein
E: Uncharacterized protein
F: Uncharacterized protein
G: Uncharacterized protein
H: Uncharacterized protein
I: Uncharacterized protein
J: Uncharacterized protein
K: Uncharacterized protein
L: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)213,55539
Polymers211,36712
Non-polymers2,18827
Water9,746541
1
C: Uncharacterized protein
D: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,5476
Polymers35,2282
Non-polymers3194
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4140 Å2
ΔGint-97 kcal/mol
Surface area14500 Å2
MethodPISA
2
A: Uncharacterized protein
B: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6437
Polymers35,2282
Non-polymers4155
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4500 Å2
ΔGint-97 kcal/mol
Surface area14730 Å2
MethodPISA
3
E: Uncharacterized protein
F: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6437
Polymers35,2282
Non-polymers4155
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3930 Å2
ΔGint-83 kcal/mol
Surface area14630 Å2
MethodPISA
4
G: Uncharacterized protein
H: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,7278
Polymers35,2282
Non-polymers4996
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4000 Å2
ΔGint-67 kcal/mol
Surface area14490 Å2
MethodPISA
5
I: Uncharacterized protein
J: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,5476
Polymers35,2282
Non-polymers3194
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3930 Å2
ΔGint-84 kcal/mol
Surface area14070 Å2
MethodPISA
6
K: Uncharacterized protein
L: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,4475
Polymers35,2282
Non-polymers2193
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3820 Å2
ΔGint-52 kcal/mol
Surface area14410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)132.455, 132.455, 104.585
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number145
Space group name H-MP32

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Components

#1: Protein
Uncharacterized protein


Mass: 17613.920 Da / Num. of mol.: 12 / Mutation: D92H
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Campylobacter jejuni subsp. jejuni serotype O:23/36 (strain 81-176) (Campylobacter)
Strain: 81-176 / Gene: CJJ81176_1650 / Plasmid: pET28a / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3PA01
#2: Chemical
ChemComp-CU / COPPER (II) ION / Copper


Mass: 63.546 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cu / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO4
#4: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 541 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.51 Å3/Da / Density % sol: 50.92 % / Mosaicity: 0.83 ° / Mosaicity esd: 0.008 °
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 2.4 M ammonium sulfate, 0.2 M lithium sulfate and 0.1 M Tris pH 7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
DetectorType: RIGAKU SATURN 944+ / Detector: CCD / Date: Sep 21, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
Reflection twinOperator: -h,-k,l / Fraction: 0.49
ReflectionResolution: 2.5→50 Å / Num. obs: 70171 / % possible obs: 99 % / Redundancy: 4.9 % / Rmerge(I) obs: 0.109 / Rpim(I) all: 0.054 / Rrim(I) all: 0.121 / Χ2: 0.846 / Net I/σ(I): 4.6 / Num. measured all: 341533
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.5-2.543.50.62434060.90.3810.7350.80597.3
2.54-2.593.70.62734470.9070.3720.7320.81398.5
2.59-2.643.90.43235890.9520.2470.4990.81498.5
2.64-2.694.20.45634320.9510.250.5220.84798.1
2.69-2.754.40.4634940.950.2440.5210.8198.3
2.75-2.824.70.35635400.9620.1820.4010.82298.9
2.82-2.894.80.31234680.9730.1570.3490.80398.9
2.89-2.964.90.28835260.9740.1430.3210.81199
2.96-3.054.90.26534960.9830.130.2960.80199.1
3.05-3.1550.22435070.9820.1090.2490.82199.1
3.15-3.265.10.13735150.9950.0660.1530.81398.9
3.26-3.395.20.13835390.9930.0660.1530.83599.3
3.39-3.555.30.10334970.9960.0490.1140.86799.5
3.55-3.735.30.10235370.9960.0480.1121.04999.4
3.73-3.975.30.08434960.9980.040.0930.87999.7
3.97-4.275.30.06435730.9980.030.070.90899.4
4.27-4.75.40.05435130.9990.0250.06199.7
4.7-5.385.40.04935250.9990.0230.0550.81799.7
5.38-6.785.60.05335560.9990.0240.0580.74699.9
6.78-505.60.029351510.0130.0320.80498.9

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation3.38 Å28.68 Å
Translation3.38 Å28.68 Å

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
DENZOdata reduction
HKL-2000data scaling
PHASER2.8.1phasing
PDB_EXTRACT3.25data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3LZL
Resolution: 2.501→28.677 Å / Cross valid method: THROUGHOUT / σ(F): 74.24 / Phase error: 35.6
RfactorNum. reflection% reflection
Rfree0.2991 2034 2.91 %
Rwork0.2702 --
obs0.2716 69955 98.66 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 132.34 Å2 / Biso mean: 51.1021 Å2 / Biso min: 0.15 Å2
Refinement stepCycle: final / Resolution: 2.501→28.677 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14829 0 103 541 15473
Biso mean--55.54 22.17 -
Num. residues----1901
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.5027-2.56530.47451420.37284598474092
2.5653-2.63450.31571350.36254831496695
2.6345-2.7120.43281460.33684783492996
2.712-2.79940.38471390.33884846498596
2.7994-2.89920.36041380.31534828496696
2.8992-3.01510.34631520.3074878503096
3.0151-3.1520.32731400.29994823496396
3.152-3.31780.37551460.25924892503896
3.3178-3.52510.29481540.2654826498096
3.5251-3.79620.29851440.24764918506297
3.7962-4.17640.29871420.21494842498497
4.1764-4.77650.19951570.19774899505697
4.7765-6.00180.23121540.24944901505597
6.0018-23.79190.31521390.30834903504297
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)
10.0019-0.00810.00040.0543-0.00860.0014-0.04570.03030.01240.01180.0523-0.0444-0.020.01930.0020.2250.04180.11150.57870.08630.321857.28-11.879820.953
20.01310.00610.03260.0020.00770.0765-0.1365-0.02820.04430.0651-0.01580.0330.00020.1181-0.09820.38230.22230.00820.52630.05010.269345.8458-17.119931.2817
30.05720.0020.03040.09760.00530.0244-0.0113-0.1064-0.0377-0.07810.0282-0.0985-0.0210.08990.01970.39560.14390.00570.5120.0670.22449.8528-16.09218.4594
40.0037-0.00830.00250.0175-0.00830.01260.04330.0611-0.03490.01850.0244-0.02530.06730.08070.02560.35710.19270.0060.6580.1280.402653.0242-22.282127.6046
50.008-0.0034-0.00610-0.00170.00420.13940.0551-0.045-0.01110.1225-0.05970.0678-0.032-00.29040.08790.00590.43310.08610.314941.2313-11.54613.7422
60.0097-0.0044-0.00780.0020.00280.00450.0994-0.0181-0.0238-0.0769-0.0928-0.0433-0.01740.038700.36720.19640.0110.9830.01780.487259.4376-19.333725.9849
7-0.00150.00340.00380.00340.00570.00530.0241-0.05840.06630.0055-0.01160.071-0.0267-0.038100.3048-0.0239-0.02860.344-0.05310.429428.37747.082613.8745
80.13270.09140.02220.0798-0.02470.01260.0479-0.03350.0189-0.1041-0.05450.1479-0.05410.02050.06390.19980.0636-0.05590.34010.04290.396628.3925-3.114411.2285
90.0024-0.0033-0.00240.01640.01880.0221-0.04990.0187-0.02380.02120.02090.0662-0.02630.0027-0.00960.20620.1033-0.01990.31680.0680.276535.4428-5.177.5218
100.10230.0613-0.0290.03980.00720.08930.04610.0679-0.0688-0.04730.04060.1001-0.1525-0.09230.04420.20270.0917-0.08960.28330.00450.400219.97-2.90857.0299
110.01560.0113-0.00760.0095-0.00470.00430.018-0.00540.00690.01680.0086-0.0140.0178-0.0210.01150.36820.0465-0.17730.57210.12140.497734.986-11.790626.7647
120.1016-0.0096-0.01760.00680.02120.09750.0421-0.12510.0963-0.1051-0.05250.11-0.06510.012-0.01480.27510.2177-0.04130.3094-0.06470.413728.3574-0.60720.5589
130.0673-0.0155-0.03490.0597-0.00650.03690.01460.0533-0.03340.0280.0340.04790.0293-0.00530.02180.37410.17850.02840.3066-0.05140.370428.2623-6.960154.8405
140.0169-0.011-0.0060.01440.00920.00870.05750.0314-0.01890.0867-0.06780.01750.02820.00710.01040.2302-0.09610.02410.29420.1350.490229.2987-3.037259.1749
150.00250.00030.00210.0023-0.00090.0007-0.0204-0.0115-0.0077-0.0007-0.00820.021-0.04890.0294-00.5103-0.10860.06190.4405-0.02840.47130.231111.988768.8201
160.0024-0.00420.0010.0006-0.00090.0035-0.05220.0047-0.00140.02150.03320.0737-0.0184-0.0248-00.255-0.01090.04360.34620.00740.351228.27522.588563.3629
170.05460.02250.04010.0533-0.00790.16490.0538-0.0242-0.06930.04280.03260.17620.04260.14550.04380.181-0.04790.02790.4213-0.01110.349529.67341.070951.1384
180.0050.0043-0.00690.0031-0.00730.0189-0.0316-0.02840.02380.00540.02810.0382-0.02010.0664-0.01460.2701-0.13050.04920.30720.02020.354824.50287.369659.4642
190.0103-0.0007-0.00330.00740.00420.0108-0.0093-0.00420.03810.0298-0.01130.12040.0114-0.0224-0.01980.2217-0.04020.03130.26690.06590.378533.2043.56862.2034
200.0242-0.0123-0.01490.00710.00870.01520.0011-0.01050.0134-0.00050.0239-0.00870.0091-0.01520.02070.2465-0.10550.17060.3663-0.02540.539213.61744.592669.4945
210.0120.0086-0.01030.02180.02660.09020.02820.00050.02080.096-0.048-0.02410.0816-0.02820.02650.2299-0.2020.08840.1408-0.00640.372519.0531-0.424555.5331
220.07350.0053-0.00190.0125-0.00540.05130.03750-0.0172-0.02150.079-0.0034-0.04210.0030.02990.3377-0.06420.12820.54920.13550.372935.154711.781442.4758
230.0007-0.0006-0.00070.00540.0020.0067-0.00750.02520.0069-0.0440.05830.0954-0.02870.0389-0.00220.2055-0.0734-0.01660.5911-0.04330.37937.26246.399435.6507
240.01110.0068-0.00290.0156-0.00350.0013-0.00250.0214-0.01780.0474-0.02820.0080.0446-0.0042-0.04710.3105-0.17020.03860.29870.03670.496221.1247-4.271360.7872
250.01980.0085-0.01830.0128-0.00060.02430.0008-0.00350.00480.013-0.0086-0.02830.01070.0096-0.00690.3210.0195-0.16220.72630.15340.351158.621911.411848.7441
260.0086-0.00330.00510.0091-0.0030.0058-0.0398-0.0181-0.0115-0.0245-0.0119-0.01530.00960.0581-0.00130.4136-0.2411-0.04780.62730.14410.371146.732915.940839.6648
270.02860.0013-0.01270.0298-0.00730.0548-0.03330.00110.02790.0182-0.006-0.00830.02330.05890.01910.2261-0.22850.11280.46570.17890.221450.10416.12540.9406
280.0344-0.0324-0.01280.01970.00420.0001-0.0395-0.00740.034-0.01950.0364-0.0701-0.02230.147200.4274-0.1517-0.04450.56510.08010.305150.965216.520452.0188
290.05820.02080.09190.03250.03150.1479-0.0213-0.0193-0.051-0.0006-0.0512-0.0083-0.04140.0611-0.04040.1973-0.13060.04890.59360.04720.292745.576512.763142.8047
300.0199-0.01470.01680.0042-0.01350.0140.0335-0.00030.0664-0.0199-0.0042-0.0203-0.02580.0736-0.00840.27-0.12940.0320.61680.09380.401350.316722.791548.1387
310.0050.00160.00540.0034-0.00370.00540.0229-0.0923-0.0089-0.06520.07480.0301-0.0455-0.032300.3583-0.1409-0.04880.48920.12310.314842.71919.851568.7858
320.00090.00220.0030.00290.00460.01370.0369-0.01040.00220.0254-0.0224-0.0745-0.00980.02670.0030.42-0.3213-0.00620.95830.06470.464959.781419.766843.3633
330.002-00.00280.00050.00390.0136-0.03810.01410.0567-0.00710.00560.0101-0.0255-0.0143-0.02790.31350.229-0.21330.36410.0980.282947.676417.921789.666
340.0065-0.00420.00070.00050.0001-0.0001-0.028-0.0649-0.0670.0209-0.0755-0.07970.08320.0614-00.31530.0527-0.04630.2943-0.03310.430257.48459.871899.4449
350.19890.0191-0.18750.0085-0.02960.186-0.05950.17090.08770.0917-0.0325-0.0068-0.0608-0.1738-0.00440.25780.046-0.06470.2178-0.00650.215251.71538.116388.3285
360.01120.00360.00310.00150.00540.0194-0.0235-0.01660.0713-0.0040.0137-0.00830.0396-0.01960.00220.6204-0.0031-0.15780.1811-0.01170.352762.007724.488893.3139
370.0207-0.0236-0.02710.03060.03990.0819-0.07520.02440.0350.0102-0.1007-0.01-0.0278-0.0667-0.02550.38930.06820.0070.18190.01120.369457.988310.448195.3923
380.0170.0193-0.02120.0219-0.02520.02810.0048-0.04270.0066-0.0173-0.0338-0.0046-0.0092-0.0064-0.01740.7522-0.0079-0.12720.47-0.1830.458365.478724.2708104.322
390.02620.0031-0.01210.00350.0050.05540.00030.01070.01090.05650.0556-0.0021-0.0653-0.03370.01840.56660.1629-0.10270.1413-0.06890.421858.204322.39690.2931
400.0010.00210.00050.00330.00160-0.04490.01630.033-0.006-0.0077-0.0655-0.07240.020900.3672-0.0027-0.0490.249-0.08070.280959.90982.315277.3127
410.0252-0.01210.02080.006-0.00640.01510.065-0.02760.0861-0.0237-0.039-0.0409-0.00470.0424-0.00050.3611-0.0991-0.05960.2313-0.00810.295454.50573.287570.3068
420.00070.004-0.0001-0.00060.00390.007-0.0534-0.0380.04990.01280.03730.0024-0.0532-0.0244-0.00970.64810.1817-0.03520.2490.03540.49353.794222.859495.7146
430.00220.00560.00130.01010.01220.009-0.065-0.0054-0.0331-0.00250.03650.0350.0104-0.0355-0.04110.4544-0.27170.16880.39370.00550.335648.5834-16.731583.3154
440.07220.01670.06870.00070.00620.0575-0.10120.0044-0.0704-0.03440.0374-0.05280.2453-0.077700.3549-0.04310.08190.2699-0.03610.304257.1145-12.05380.9222
450.00730.0009-0.00170.0166-0.00960.00460.00870.1176-0.0537-0.05170.02760.02320.2526-0.05330.02820.5697-0.10580.05610.2534-0.05080.318259.2645-16.738676.9527
460.0423-0.00710.0020.0026-0.00230.00410.0272-0.0443-0.00330.0445-0.0005-0.0150.03020.00060.00240.484-0.08490.03210.2524-0.05460.415160.0585-2.320296.5446
470.2948-0.11250.12790.0559-0.06420.0696-0.2089-0.0659-0.0850.01680.07-0.04570.066-0.1158-0.04140.5245-0.12270.08780.18880.00450.301254.08-13.980689.8908
480.0061-0.00070.00740.00530.00350.02230.0095-0.01540.04080.0048-0.0379-0.0333-0.0470.0164-0.01270.6357-0.39080.02950.37470.01630.36637.634243.401355.8287
490.0099-0.00180.00370.0068-0.00670.00560.0334-0.0722-0.02580.039-0.0015-0.0167-0.03010.03370.04750.5629-0.5737-0.10070.34540.11750.341337.190331.068766.256
500.0560.05810.07170.09980.03830.1088-0.0147-0.06930.05650.037-0.0758-0.0844-0.05490.013-0.0570.2728-0.3471-0.19930.3330.00460.065940.091634.59557.7182
510.0239-0.0018-0.01570.004-0.0020.01750.0754-0.04670.04780.0866-0.0486-0.1244-0.15930.1180.06980.3393-0.6221-0.02270.3920.05640.242138.629235.166249.1203
520.0031-0.00340.0050.006-0.0040.00320.03860.0808-0.00390.0657-0.03120.0432-0.028-0.017900.46970.06470.14610.41730.02830.53467.935526.347448.619
530.0067-0.0048-0.0070.0061-0.00120.032-0.01130.0014-0.00680.03240.01870.0311-0.00730.00440.00090.4275-0.15050.01660.2992-0.06870.486211.486125.48746.9285
540.0011-0.0008-0.00060.0065-0.00260.00460.00710.0214-0.002-0.01120.01120.0042-0.02840.0221-0.00280.2996-0.10830.12420.3116-0.01170.348524.976419.559235.0516
550.0048-0.0021-0.00250.0057-0.00320.0043-0.00460.0258-0.07030.03450.06040.0666-0.0354-0.03-00.3326-0.0589-0.07280.2464-0.02360.414716.490421.591640.9471
560.0021-0.004-0.00230.00080.00390.0015-0.0036-0.00850.07840.04080.04840.0143-0.01450.014100.4687-0.1640.05050.319-0.06410.2719.688632.150557.8209
570.00750.00630.00260.0054-0.0020.00280.03790.0121-0.07530.01270.01490.122-0.0065-0.00440.00660.3367-0.2564-0.04430.4117-0.05380.49579.717610.39745.8307
580.0167-0.01310.00180.0088-0.00290.0005-0.00930.02090.01090.0013-0.0056-0.0271-0.00760.0479-0.00270.3136-0.16210.09540.132-0.02810.363219.514316.949345.013
590.00240.00290.0014-0.0003-0.00140.00070.10540.0049-0.0924-0.0163-0.04560.05450.0035-0.0657-00.3615-0.0812-0.02450.259-0.06510.467715.378115.879238.3188
600.0370.0180.00870.0154-0.01480.04860.04270.08510.01060.09020.02470.0033-0.0548-0.05730.0120.2461-0.06790.03160.2791-0.06270.50099.575214.894248.8376
610.02640.0056-0.02190.0135-0.00550.01820.0394-0.04090.00160.01470.0082-0.0124-0.00260.02080.02280.4491-0.2987-0.04470.3322-0.00830.232527.523223.400861.7717
620.0163-0.0069-0.00120.00330.00010.00960.0113-0.0255-0.0784-0.02710.02650.05240.02890.01670.00990.5712-0.4088-0.01370.28150.02120.314923.788627.85168.7238
63-0.00180.00180.00330.01160.0010.00170.04930.10820.02890.1153-0.02870.0592-0.0071-0.057200.3108-0.1184-0.07470.48550.01340.50246.75818.160843.2667
640.03360.03120.04920.0935-0.01780.1368-0.0166-0.0837-0.0227-0.12540.01930.00730.02340.02960.0140.52010.2683-0.00730.5260.05340.415486.5065-17.635289.6845
650.03720.02450.04240.01250.02790.0479-0.05630.0464-0.06230.15510.18360.03850.010.05170.00080.360.07420.05830.28470.03730.340577.2067-11.034298.9198
660.15110.00230.16780.00420.00030.1959-0.00710.1001-0.07080.22450.1345-0.01880.1050.22610.07180.27650.06890.04150.20870.05040.203578.4535-11.841489.9395
670.00930.013-0.020.0184-0.0270.0420.0421-0.03690.00770.0110.00610.01650.03090.0380.01570.6356-0.06120.17120.33320.09120.411769.3565-24.3452104.2568
680.03260.0091-0.01160.0037-0.00720.0558-0.01410.01240.00370.0470.062-0.01860.08220.01330.0060.53640.0760.02310.18510.1140.439776.1263-22.204490.3402
690.0014-0.0015-0.0030.0032-0.00120.00020.01830.0537-0.1067-0.0061-0.04730.09180.0327-0.05640.00010.4021-0.0097-0.01860.30240.01910.264376.9106-2.814873.4072
70-0.0028-0.0007-0.00090.0008-0.00440.028-0.0432-0.0317-0.0244-0.00720.0099-0.01640.04140.0257-0.02750.60770.2543-0.02470.19360.04140.379880.5498-22.771595.7809
710.0058-0.0021-0.0019-0.0014-0.00010.0016-0.03130.04710.05520.02150.03540.01-0.04970.0489-00.3495-0.2098-0.00790.4733-0.03450.356286.673917.512483.5216
720.0972-0.0938-0.13330.15570.05290.2365-0.1294-0.13120.0228-0.1540.09370.0172-0.0190.1907-0.0260.1959-0.0782-0.06350.27370.0070.226379.53179.732579.5598
73-00.00150.00880.03730.02490.0683-0.08680.1135-0.0289-0.08630.0975-0.1076-0.20380.070.04090.3851-0.0421-0.04560.1760.01360.258675.94813.386981.0286
740.0016-0.00510.002-0.0026-0.00350.0183-0.00910.0114-0.029-0.0816-0.02620.0828-0.14080.036-0.02890.5443-0.0931-0.10060.17780.08260.354672.490523.324476.4669
750.3543-0.1601-0.00850.1748-0.03560.0532-0.0661-0.14060.0402-0.03820.21130.0258-0.14430.16770.03940.3036-0.03220.01840.2256-0.00820.272378.324810.381492.0179
760.0057-0.0020.00690.0069-0.00580.00540.07880.04960.0279-0.0125-0.0143-0.0147-0.05610.0008-00.2805-0.0621-0.06670.32930.06540.3298105.22734.878455.8504
770.0064-0.0157-0.00540.01670.0130.0096-0.0513-0.0236-0.01080.0196-0.086-0.0298-0.0879-0.0473-00.2603-0.0141-0.05760.48930.01890.4978104.2572-7.592666.0602
780.0066-0.0062-0.01550.01920.00850.03050.01390.01840.0662-0.02330.0179-0.1705-0.0363-0.04210.01210.1427-0.12840.00710.55740.08470.392104.0227-1.856851.0083
790.00720.0104-0.00590.0185-0.01240.075-0.0014-0.0367-0.00530.08960.026-0.1516-0.0185-0.0367-0.02090.154-0.0393-0.00890.38950.00740.3089105.171-6.377860.626
800.0078-0.01360.00670.0174-0.01820.02850.12430.0860.04870.1344-0.0367-0.0547-0.06560.04050.00040.2669-0.0606-0.04860.4321-0.02480.4529117.5426-3.490362.555
810.07150.0395-0.0070.12130.05130.05690.07740.20770.1360.0888-0.0143-0.2163-0.0438-0.00860.09980.0211-0.1403-0.07330.5179-0.0150.2439103.7281-4.184247.4651
820.0050.0054-0.00070.00760.00050.0003-0.0153-0.0225-0.00660.01830.02460.05780.0033-0.04050.00050.17340.05970.08060.6375-0.00630.299874.7331-10.378748.6271
830.03850.01630.01070.0334-0.01420.0184-0.0624-0.0279-0.0432-0.02480.0027-0.0624-0.0142-0.066-0.06990.131-0.1158-0.02560.8250.00880.348185.0315-15.482239.9908
840.0642-0.02150.04580.01-0.01430.0361-0.0622-0.0401-0.01920.00630.01980.07510.023-0.1075-0.02270.2567-0.05510.0250.5133-0.04030.180284.1796-11.461754.557
850.06120.0188-0.00680.0029-0.0010.0020.0268-0.0038-0.0983-0.0349-0.07250.04610.01610.0156-0.04310.2479-0.1139-0.0030.6726-0.09940.325781.1122-21.891640.53
860.01290.0033-0.00680.00690.00290.0045-0.01940.0234-0.04360.0055-0.0367-0.0490.0131-0.0244-0.01670.1243-0.16790.01910.7605-0.10520.429175.5204-21.812648.5922
870.0545-0.03970.05320.0268-0.03510.05930.0066-0.06680.0077-0.01760.11330.01240.0488-0.05360.00650.2561-0.0613-0.02040.5229-0.01820.227192.2233-11.855565.5582
880.00080.0018-0.00110.00460.00710.01650.0333-0.03150.00870.0115-0.06670.1091-0.0006-0.0197-0.01080.2133-0.1721-0.03640.6902-0.05710.432972.8427-18.05843.2415
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'C' and (resid 2 through 22 )C2 - 22
2X-RAY DIFFRACTION2chain 'C' and (resid 23 through 49 )C23 - 49
3X-RAY DIFFRACTION3chain 'C' and (resid 50 through 90 )C50 - 90
4X-RAY DIFFRACTION4chain 'C' and (resid 91 through 122 )C91 - 122
5X-RAY DIFFRACTION5chain 'C' and (resid 123 through 145 )C123 - 145
6X-RAY DIFFRACTION6chain 'C' and (resid 146 through 159 )C146 - 159
7X-RAY DIFFRACTION7chain 'D' and (resid 1 through 14 )D1 - 14
8X-RAY DIFFRACTION8chain 'D' and (resid 15 through 84 )D15 - 84
9X-RAY DIFFRACTION9chain 'D' and (resid 85 through 92 )D85 - 92
10X-RAY DIFFRACTION10chain 'D' and (resid 93 through 122 )D93 - 122
11X-RAY DIFFRACTION11chain 'D' and (resid 123 through 132 )D123 - 132
12X-RAY DIFFRACTION12chain 'D' and (resid 133 through 159 )D133 - 159
13X-RAY DIFFRACTION13chain 'A' and (resid 2 through 14 )A2 - 14
14X-RAY DIFFRACTION14chain 'A' and (resid 15 through 23 )A15 - 23
15X-RAY DIFFRACTION15chain 'A' and (resid 24 through 35 )A24 - 35
16X-RAY DIFFRACTION16chain 'A' and (resid 36 through 49 )A36 - 49
17X-RAY DIFFRACTION17chain 'A' and (resid 50 through 78 )A50 - 78
18X-RAY DIFFRACTION18chain 'A' and (resid 79 through 90 )A79 - 90
19X-RAY DIFFRACTION19chain 'A' and (resid 91 through 100 )A91 - 100
20X-RAY DIFFRACTION20chain 'A' and (resid 101 through 112 )A101 - 112
21X-RAY DIFFRACTION21chain 'A' and (resid 113 through 122 )A113 - 122
22X-RAY DIFFRACTION22chain 'A' and (resid 123 through 132 )A123 - 132
23X-RAY DIFFRACTION23chain 'A' and (resid 133 through 145 )A133 - 145
24X-RAY DIFFRACTION24chain 'A' and (resid 146 through 159 )A146 - 159
25X-RAY DIFFRACTION25chain 'B' and (resid 1 through 14 )B1 - 14
26X-RAY DIFFRACTION26chain 'B' and (resid 15 through 35 )B15 - 35
27X-RAY DIFFRACTION27chain 'B' and (resid 36 through 49 )B36 - 49
28X-RAY DIFFRACTION28chain 'B' and (resid 50 through 84 )B50 - 84
29X-RAY DIFFRACTION29chain 'B' and (resid 85 through 100 )B85 - 100
30X-RAY DIFFRACTION30chain 'B' and (resid 101 through 132 )B101 - 132
31X-RAY DIFFRACTION31chain 'B' and (resid 133 through 145 )B133 - 145
32X-RAY DIFFRACTION32chain 'B' and (resid 146 through 159 )B146 - 159
33X-RAY DIFFRACTION33chain 'E' and (resid 2 through 14 )E2 - 14
34X-RAY DIFFRACTION34chain 'E' and (resid 15 through 35 )E15 - 35
35X-RAY DIFFRACTION35chain 'E' and (resid 36 through 66 )E36 - 66
36X-RAY DIFFRACTION36chain 'E' and (resid 67 through 79 )E67 - 79
37X-RAY DIFFRACTION37chain 'E' and (resid 80 through 100 )E80 - 100
38X-RAY DIFFRACTION38chain 'E' and (resid 101 through 112 )E101 - 112
39X-RAY DIFFRACTION39chain 'E' and (resid 113 through 122 )E113 - 122
40X-RAY DIFFRACTION40chain 'E' and (resid 123 through 132 )E123 - 132
41X-RAY DIFFRACTION41chain 'E' and (resid 133 through 145 )E133 - 145
42X-RAY DIFFRACTION42chain 'E' and (resid 146 through 159 )E146 - 159
43X-RAY DIFFRACTION43chain 'F' and (resid 2 through 22 )F2 - 22
44X-RAY DIFFRACTION44chain 'F' and (resid 23 through 84 )F23 - 84
45X-RAY DIFFRACTION45chain 'F' and (resid 85 through 122 )F85 - 122
46X-RAY DIFFRACTION46chain 'F' and (resid 123 through 132 )F123 - 132
47X-RAY DIFFRACTION47chain 'F' and (resid 133 through 159 )F133 - 159
48X-RAY DIFFRACTION48chain 'G' and (resid 2 through 22 )G2 - 22
49X-RAY DIFFRACTION49chain 'G' and (resid 23 through 49 )G23 - 49
50X-RAY DIFFRACTION50chain 'G' and (resid 50 through 112 )G50 - 112
51X-RAY DIFFRACTION51chain 'G' and (resid 113 through 159 )G113 - 159
52X-RAY DIFFRACTION52chain 'H' and (resid 1 through 14 )H1 - 14
53X-RAY DIFFRACTION53chain 'H' and (resid 15 through 22 )H15 - 22
54X-RAY DIFFRACTION54chain 'H' and (resid 23 through 35 )H23 - 35
55X-RAY DIFFRACTION55chain 'H' and (resid 36 through 49 )H36 - 49
56X-RAY DIFFRACTION56chain 'H' and (resid 50 through 66 )H50 - 66
57X-RAY DIFFRACTION57chain 'H' and (resid 67 through 79 )H67 - 79
58X-RAY DIFFRACTION58chain 'H' and (resid 80 through 90 )H80 - 90
59X-RAY DIFFRACTION59chain 'H' and (resid 91 through 112 )H91 - 112
60X-RAY DIFFRACTION60chain 'H' and (resid 113 through 122 )H113 - 122
61X-RAY DIFFRACTION61chain 'H' and (resid 123 through 132 )H123 - 132
62X-RAY DIFFRACTION62chain 'H' and (resid 133 through 145 )H133 - 145
63X-RAY DIFFRACTION63chain 'H' and (resid 146 through 159 )H146 - 159
64X-RAY DIFFRACTION64chain 'I' and (resid 2 through 14 )I2 - 14
65X-RAY DIFFRACTION65chain 'I' and (resid 15 through 49 )I15 - 49
66X-RAY DIFFRACTION66chain 'I' and (resid 50 through 100 )I50 - 100
67X-RAY DIFFRACTION67chain 'I' and (resid 101 through 112 )I101 - 112
68X-RAY DIFFRACTION68chain 'I' and (resid 113 through 122 )I113 - 122
69X-RAY DIFFRACTION69chain 'I' and (resid 123 through 145 )I123 - 145
70X-RAY DIFFRACTION70chain 'I' and (resid 146 through 159 )I146 - 159
71X-RAY DIFFRACTION71chain 'J' and (resid 1 through 14 )J1 - 14
72X-RAY DIFFRACTION72chain 'J' and (resid 15 through 59 )J15 - 59
73X-RAY DIFFRACTION73chain 'J' and (resid 60 through 100 )J60 - 100
74X-RAY DIFFRACTION74chain 'J' and (resid 101 through 122 )J101 - 122
75X-RAY DIFFRACTION75chain 'J' and (resid 123 through 159 )J123 - 159
76X-RAY DIFFRACTION76chain 'K' and (resid 2 through 22 )K2 - 22
77X-RAY DIFFRACTION77chain 'K' and (resid 23 through 49 )K23 - 49
78X-RAY DIFFRACTION78chain 'K' and (resid 50 through 78 )K50 - 78
79X-RAY DIFFRACTION79chain 'K' and (resid 79 through 100 )K79 - 100
80X-RAY DIFFRACTION80chain 'K' and (resid 101 through 122 )K101 - 122
81X-RAY DIFFRACTION81chain 'K' and (resid 123 through 159 )K123 - 159
82X-RAY DIFFRACTION82chain 'L' and (resid 1 through 14 )L1 - 14
83X-RAY DIFFRACTION83chain 'L' and (resid 15 through 49 )L15 - 49
84X-RAY DIFFRACTION84chain 'L' and (resid 50 through 74 )L50 - 74
85X-RAY DIFFRACTION85chain 'L' and (resid 75 through 112 )L75 - 112
86X-RAY DIFFRACTION86chain 'L' and (resid 113 through 122 )L113 - 122
87X-RAY DIFFRACTION87chain 'L' and (resid 123 through 145 )L123 - 145
88X-RAY DIFFRACTION88chain 'L' and (resid 146 through 159 )L146 - 159

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