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- PDB-7tja: Structure of the Light Harvesting Complex PE545 from Proteomonas ... -

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Basic information

Entry
Database: PDB / ID: 7tja
TitleStructure of the Light Harvesting Complex PE545 from Proteomonas sulcata
Components
  • (Phycoerythrin alpha-subunit ...) x 2
  • Phycoerythrin beta-subunit
KeywordsPHOTOSYNTHESIS / phycobiliprotein / thylakoid lumen
Function / homology
Function and homology information


phycobilisome / chloroplast thylakoid membrane / photosynthesis
Similarity search - Function
Phycoerythrin alpha chain / Phycoerythrin-like alpha chain superfamily / Phycoerythrin, alpha/beta chain / Globular protein, non-globular alpha/beta subunit
Similarity search - Domain/homology
15,16-DIHYDROBILIVERDIN / PHYCOERYTHROBILIN / Phycoerythrin alpha-subunit 1 / Phycoerythrin alpha-subunit 2
Similarity search - Component
Biological speciesProteomonas sulcata (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.96 Å
AuthorsJeffrey, P.D. / Spangler, L.C. / Scholes, G.D.
Funding support Canada, 1items
OrganizationGrant numberCountry
Canadian Institute for Advanced Research (CIFAR) Canada
CitationJournal: Acs Cent.Sci. / Year: 2022
Title: Controllable Phycobilin Modification: An Alternative Photoacclimation Response in Cryptophyte Algae.
Authors: Spangler, L.C. / Yu, M. / Jeffrey, P.D. / Scholes, G.D.
History
DepositionJan 15, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 20, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Phycoerythrin alpha-subunit 1
Q: Phycoerythrin alpha-subunit 2
B: Phycoerythrin beta-subunit
C: Phycoerythrin alpha-subunit 2
R: Phycoerythrin alpha-subunit 1
D: Phycoerythrin beta-subunit
E: Phycoerythrin alpha-subunit 1
G: Phycoerythrin alpha-subunit 2
F: Phycoerythrin beta-subunit
H: Phycoerythrin beta-subunit
I: Phycoerythrin alpha-subunit 1
K: Phycoerythrin alpha-subunit 2
J: Phycoerythrin beta-subunit
L: Phycoerythrin beta-subunit
M: Phycoerythrin alpha-subunit 1
O: Phycoerythrin alpha-subunit 2
N: Phycoerythrin beta-subunit
P: Phycoerythrin beta-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)244,97853
Polymers224,97818
Non-polymers20,00035
Water28,1571563
1
A: Phycoerythrin alpha-subunit 1
Q: Phycoerythrin alpha-subunit 2
B: Phycoerythrin beta-subunit
C: Phycoerythrin alpha-subunit 2
R: Phycoerythrin alpha-subunit 1
D: Phycoerythrin beta-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)73,59616
Polymers67,7256
Non-polymers5,87110
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: Phycoerythrin alpha-subunit 1
G: Phycoerythrin alpha-subunit 2
F: Phycoerythrin beta-subunit
H: Phycoerythrin beta-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,11912
Polymers52,4184
Non-polymers4,7018
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
I: Phycoerythrin alpha-subunit 1
K: Phycoerythrin alpha-subunit 2
J: Phycoerythrin beta-subunit
L: Phycoerythrin beta-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,14313
Polymers52,4184
Non-polymers4,7269
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
M: Phycoerythrin alpha-subunit 1
O: Phycoerythrin alpha-subunit 2
N: Phycoerythrin beta-subunit
P: Phycoerythrin beta-subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,11912
Polymers52,4184
Non-polymers4,7018
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)88.216, 132.478, 93.892
Angle α, β, γ (deg.)90.000, 117.350, 90.000
Int Tables number4
Space group name H-MP1211
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

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Phycoerythrin alpha-subunit ... , 2 types, 10 molecules AREIMQCGKO

#1: Protein
Phycoerythrin alpha-subunit 1


Mass: 8156.372 Da / Num. of mol.: 5 / Source method: isolated from a natural source / Source: (natural) Proteomonas sulcata (eukaryote) / References: UniProt: A0A067YS87
#2: Protein
Phycoerythrin alpha-subunit 2


Mass: 7151.202 Da / Num. of mol.: 5 / Source method: isolated from a natural source / Source: (natural) Proteomonas sulcata (eukaryote) / References: UniProt: A0A067YSJ2

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Protein , 1 types, 8 molecules BDFHJLNP

#3: Protein
Phycoerythrin beta-subunit


Mass: 18555.010 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Proteomonas sulcata (eukaryote)

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Non-polymers , 4 types, 1598 molecules

#4: Chemical
ChemComp-DBV / 15,16-DIHYDROBILIVERDIN


Mass: 584.662 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C33H36N4O6 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical...
ChemComp-PEB / PHYCOERYTHROBILIN / Phycoerythrobilin


Mass: 588.694 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C33H40N4O6 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1563 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.24 Å3/Da / Density % sol: 45.17 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 25% 3350 PEG, 50 mM HEPES, 100 mM MgCl2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.9793 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 5, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 1.96→29.38 Å / Num. obs: 135804 / % possible obs: 99 % / Redundancy: 6.9 % / CC1/2: 0.998 / Rmerge(I) obs: 0.109 / Rpim(I) all: 0.045 / Rrim(I) all: 0.119 / Net I/σ(I): 11.6 / Num. measured all: 939381 / Scaling rejects: 26
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
1.96-2.016.80.8776019788880.8090.3560.948287.9
8.76-29.386.70.0351032015450.9990.0150.03837.697.1

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX1.17_3644refinement
XDSdata reduction
Aimless0.7.4data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1XG0
Resolution: 1.96→29.38 Å / SU ML: 0.27 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 26.88 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2403 6942 5.12 %
Rwork0.1764 128721 -
obs0.1796 135663 98.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 138.44 Å2 / Biso mean: 36.9579 Å2 / Biso min: 11.67 Å2
Refinement stepCycle: final / Resolution: 1.96→29.38 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15047 0 1463 1563 18073
Biso mean--30.6 39.5 -
Num. residues----2056
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00816762
X-RAY DIFFRACTIONf_angle_d0.97622728
X-RAY DIFFRACTIONf_dihedral_angle_d13.8236085
X-RAY DIFFRACTIONf_chiral_restr0.0462414
X-RAY DIFFRACTIONf_plane_restr0.0052844
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 (%)
1.96-1.980.34441680.26353134330273
1.98-2.010.3232480.251143064554100
2.01-2.030.33512070.240643174524100
2.03-2.060.32452590.229643284587100
2.06-2.080.28142580.221742764534100
2.08-2.110.28322310.214443124543100
2.11-2.140.26862720.210543034575100
2.14-2.170.2872570.209242824539100
2.17-2.210.31192390.202143434582100
2.21-2.240.25462550.194842684523100
2.24-2.280.2672360.188243194555100
2.28-2.320.27342070.186643994606100
2.32-2.370.27882170.188143184535100
2.37-2.420.25091890.183443774566100
2.42-2.470.25352600.178742954555100
2.47-2.530.27032480.18443094557100
2.53-2.590.23722510.178443034554100
2.59-2.660.22132120.173643424554100
2.66-2.740.27532250.1843104535100
2.74-2.830.28351800.188143744554100
2.83-2.930.24652590.184943304589100
2.93-3.040.23772580.1843234581100
3.04-3.180.2382440.180343054549100
3.18-3.350.25092090.176943694578100
3.35-3.560.25852210.170943514572100
3.56-3.830.19512060.15143594565100
3.83-4.220.20462180.14143604578100
4.22-4.830.1912620.142643264588100
4.83-6.070.19572420.159343674609100
6.07-29.380.20772040.17554416462099
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)
13.64820.4703-0.70171.1496-0.2431.4904-0.24540.51590.3715-0.03610.0687-0.43480.03050.10060.14150.16850.0060.04410.14950.00340.266527.8638.091232.0694
26.13874.15451.52866.34942.46311.38-0.80631.80240.5578-0.95440.52091.2570.2442-0.26180.21620.4145-0.30070.02370.8168-0.20270.684941.348718.603530.0818
31.50781.3171-1.26283.619-1.1441.5726-0.22550.1661-0.62940.12450.14970.32150.0768-0.18120.08620.2322-0.05330.02770.3668-0.05850.534219.9096-4.458839.0529
41.66170.9791-0.4930.8992-0.06410.32030.3247-0.02950.00360.20470.05510.14110.0948-0.7684-0.25520.2652-0.108-0.0540.40520.13020.179934.099610.197330.799
50.35220.2979-0.27140.339-0.37390.4433-0.16320.18590.0178-0.1693-0.185-0.2341-0.0393-0.1833-0.3346-0.1971-0.12780.50460.15760.01640.500820.3237-1.993336.0647
67.55410.3980.53132.1921-0.55650.20010.23460.18651.3416-0.22380.16781.0876-0.9956-1.1377-0.22730.36620.13090.04720.73860.1820.568323.86716.375429.7023
75.02314.168-6.03087.6873-5.76187.36850.82540.12630.86210.95710.084-0.1828-0.973-0.022-0.86590.3465-0.0082-0.0240.319-0.04580.447934.564320.139340.6212
87.58425.4902-1.06934.1006-1.01442.4009-0.13030.10680.08460.14940.0560.053-0.0719-0.25430.01640.22340.03120.02270.2251-0.00160.339322.24050.338545.1091
93.43780.18050.21633.26660.25311.5998-0.2081-0.0509-0.3340.0790.14860.65240.0478-0.28830.03340.20360.03310.07160.303-0.02060.30949.5233-1.095740.6108
104.92255.92265.15387.66655.22617.12740.44430.61821.2146-0.2208-0.61620.3042-0.09320.03480.19590.41710.13960.10960.43350.02950.474812.517416.149642.0955
114.70555.9875-1.48867.7401-2.78447.2727-0.3156-0.47730.45020.5610.36471.5855-0.785-0.963-0.06440.30250.09490.12250.46980.00350.6214-0.3485.852642.9665
126.0632-0.02171.75862.88790.0161.0455-0.234-0.63110.020.7640.18810.2553-0.2342-0.33680.02030.45270.02590.08490.3998-0.01910.177615.96410.776450.7336
137.982-0.4315-2.64014.46661.75227.3101-0.0252-1.0804-1.80790.4985-0.16620.1491.27631.48320.13660.6940.0436-0.13890.57130.13760.549236.19861.529251.8761
143.23730.41574.26894.25341.35736.4404-0.1937-1.0722-0.01261.0910.07790.317-0.3346-0.42390.07250.55340.0430.1670.3261-0.01950.233716.685910.351851.482
152.21390.7086-1.77630.9116-0.9711.654-0.14110.382-0.20540.30060.01570.83390.2049-0.6842-0.00080.3937-0.01170.3910.3178-0.01530.88896.9402-26.861944.7373
162.37431.78550.26483.2464-0.34550.27370.093-0.06990.05790.43650.41121.4039-0.1242-0.3951-0.2110.28170.00860.09510.3880.31920.669519.7356-14.425836.4588
173.6129-0.1938-1.60970.49-0.39741.8163-0.37360.5791-0.26460.22890.1580.560.4818-0.63560.2910.4579-0.29170.58930.58430.05761.29956.9067-26.723944.9602
181.56310.4679-0.30921.2516-0.19571.1855-0.44040.2818-0.23840.19570.04570.5337-0.0464-0.2016-0.20660.1861-0.01260.22720.253-0.15290.402622.7082-12.624838.0916
194.49442.1777-3.48222.3347-1.43612.74880.55650.6408-0.2202-0.91460.3391.34963.7921-1.2876-0.88431.2479-0.4262-0.0451.0594-0.1490.640214.529-36.156333.0269
201.91442.6847-1.20724.3925-2.80292.27980.30890.2040.23550.88790.01940.9114-0.0752-0.3765-0.18210.4754-0.03780.26720.3234-0.05050.537220.1371-25.293344.033
211.78921.37740.01788.6461-2.09651.7586-0.06320.2761-0.0408-0.21210.1690.36230.017-0.2497-0.08150.18160.01740.04440.2079-0.04730.145928.7957-15.950429.7397
223.19652.2191-2.99093.1703-2.83687.8802-0.17940.1768-0.4837-0.02240.05560.01370.36310.02690.1040.26450.07130.03430.1949-0.01910.278432.633-24.283733.222
232.04590.0209-4.36382.14040.27799.32710.1042-1.04641.7479-0.115-0.22170.4238-2.13130.60560.09970.9139-0.1805-0.22740.5801-0.11731.418923.0044-16.324858.4927
248.2569-1.1998-5.97273.90072.87236.39640.1769-0.23610.19160.7179-0.18770.14890.50650.1109-0.03010.3767-0.0550.03430.2142-0.00930.37631.2991-27.324245.4733
250.69671.4090.06442.8961-0.12342.19930.16030.36750.9895-0.11630.04030.7943-0.1266-0.216-0.20090.2679-0.03150.01420.26330.15330.401139.857739.1445-5.7943
266.7681-4.81622.69528.1494-0.91934.4855-0.0790.15310.3925-0.4934-0.0157-0.46040.1610.39060.12420.1601-0.03140.04810.22420.05770.268262.110837.0502-11.6534
279.0211-4.39818.31852.2672-4.01957.94840.6193-0.5285-0.7131-0.47790.38540.25170.5494-0.4368-0.98220.2403-0.059-0.01780.28360.04870.40262.949848.608-10.2829
283.78073.38953.71845.41931.4025.1662-0.23250.04670.1722-0.21020.0956-0.0659-0.0065-0.05430.0940.190.00140.02330.15910.06030.197752.848441.2646-7.3016
296.80444.7981-3.57643.5786-1.82554.342-0.12210.3362-0.0149-0.41-0.10.15450.07490.03130.26970.23140.0018-0.0170.26140.02490.207433.727919.5499-6.1504
306.42767.18216.65088.11647.33217.08440.3551-0.5052-0.02490.3771-0.35510.18470.2783-0.41350.01140.2110.01670.01790.1920.03190.231937.395215.197410.4594
312.56920.9126-2.29982.2836-0.81554.7477-0.06220.04930.0875-0.17920.1220.33090.1916-0.0293-0.030.2137-0.0096-0.04690.160.0060.304532.68614.5288-2.5484
329.30782.66891.7537.878-0.01480.3671-0.00250.01320.2808-1.3697-0.2161.2401-0.5217-0.74930.040.49050.0239-0.08640.22020.02540.4323.2529-7.21855.7535
334.32054.8142-1.44067.0368-2.14640.9475-0.09180.18310.1996-0.33870.19790.34390.0278-0.0538-0.13010.21810.07270.01440.20630.02460.221942.042516.1513-5.2236
343.9454-5.7472-1.72898.58973.50065.73840.28520.68130.5649-0.1429-0.41651.1388-0.5216-0.84590.13990.2640.00820.0610.41080.08360.491146.136946.0961-10.274
353.42771.3399-2.59966.889-4.00373.39760.2745-0.10110.31870.3786-0.1290.2163-0.5634-0.2507-0.14610.2519-0.02590.02350.26570.00240.310556.077549.9840.6856
365.9525.8755-0.79587.5347-1.28920.41250.0554-0.1355-0.04750.0129-0.1239-0.0789-0.07450.08820.06470.20320.00880.01890.23820.00310.192843.572829.84134.5758
371.36441.89730.2223.31590.15810.78860.01-0.05660.2003-0.09490.03920.4181-0.0152-0.1135-0.04830.17640.01580.01110.20840.02080.329430.867428.4975-0.2948
383.42143.20452.71254.97312.14742.8416-0.19930.29951.4554-0.2471-0.33420.9006-0.0042-0.05310.61720.34070.03030.05330.24860.01610.73833.526945.6912.5185
397.0566-2.15160.56352.9519-2.5654.29730.01780.2931.5020.0352-0.13890.543-0.2874-0.15950.11520.20550.01330.05590.31980.03670.754620.985235.09552.6448
405.93-0.39233.04262.9295-0.28612.1201-0.1677-0.35840.36330.2432-0.0410.1626-0.1742-0.06020.19430.2603-0.02520.04570.1907-0.020.157640.158929.349410.5535
412.40931.173.82816.92124.35328.5811-0.3041-0.2578-0.60450.6911-0.3208-0.5393-0.51261.00120.61460.3450.00220.03780.3520.1370.276355.1326.05135.0279
425.2512-5.5868-5.29315.99715.64785.3432-0.22-0.7933-0.46881.07620.5891-0.63650.6460.5493-0.48290.4671-0.033-0.12330.4114-0.00420.444358.421336.078812.7406
433.42182.39685.1038.21222.14427.8990.0271-0.91660.52290.2642-0.10240.9228-0.6044-0.46290.02450.3413-0.00520.1060.2425-0.04540.280737.704539.440911.5408
448.0236-1.91312.66626.6474-0.39152.88090.19080.7784-0.4635-0.962-0.13480.28730.34210.29870.0110.33370.00910.02130.2337-0.04980.319934.4357-5.3265-1.8854
451.59350.7287-0.59872.5656-1.06071.5262-0.04820.0984-0.2363-0.299-0.0498-0.16930.13080.09010.10310.1980.02670.00890.190.00210.19150.61859.2193-4.2003
465.90230.84645.29781.81220.73714.51630.3260.1167-0.25420.13060.19130.52590.3271-0.2158-0.44660.29620.00550.01550.37890.11440.436157.7618-44.91544.4674
477.9597-6.2074-0.53977.6378-0.22131.8206-0.0966-0.4546-0.7250.59850.48560.27130.1623-0.1149-0.37120.3310.0296-0.06860.2970.04120.265671.7281-47.256762.8354
481.6255-2.69031.97267.4599-3.97822.5074-0.154-0.1594-0.02560.3290.2060.1227-0.1243-0.2303-0.06870.23060.01720.04520.259-0.04760.199560.3826-35.514546.4636
498.6419-6.2056-3.67954.48582.65251.58360.42420.4297-0.0943-0.6508-0.3709-0.35060.0274-0.0077-0.00180.31170.00380.04220.28230.00110.33168.2282-22.420128.4239
508.59855.79962.14194.19910.79722.19470.170.26120.74841.0329-0.3304-0.1158-1.0543-0.48310.1770.56090.1561-0.04220.4083-0.07270.536456.7443-7.85657.1569
511.15940.632.24332.0425-1.74189.39990.08290.1368-0.1364-0.13090.125-0.2059-0.5417-0.233-0.17830.22990.02540.00680.1954-0.03430.290960.1169-11.838831.7573
524.22970.036-2.71297.5508-0.52573.29830.00290.18551.1267-0.69110.4630.8773-0.1907-0.3657-0.43090.35590.0258-0.13160.28380.05210.567554.399-3.801223.4166
530.79951.0006-0.97297.3563-6.57175.8646-0.24550.02730.04450.11790.2698-0.0523-0.1618-0.4498-0.17490.18860.0087-0.0150.2954-0.04020.326858.0179-10.484535.6433
545.6608-3.85914.99088.0133-1.51789.1520.0085-0.195-0.26270.28370.14720.26380.0424-0.2073-0.15140.29010.0220.01440.19220.0010.259365.9422-34.364753.1632
553.89272.80514.41252.03493.2535.35230.36990.0552-3.50930.8672-0.2775-0.71212.68160.7363-0.12670.6760.0650.02160.53930.01731.005558.5513-57.011346.8949
567.8655-4.5272.05842.6144-1.10333.74120.2336-1.5788-1.35970.3798-0.33060.71020.8157-2.16290.0570.351-0.11510.04630.7186-0.07150.503658.1598-51.988852.2115
573.6921-2.3855-4.42664.35952.63718.8431-0.05120.2598-0.06540.1688-0.16-0.4480.3795-0.650.24080.2676-0.0185-0.05010.2747-0.03250.473973.669-56.83150.1224
582.2607-2.70021.72994.601-2.2341.3547-0.02920.04530.0807-0.1395-0.0646-0.24850.04430.02810.0810.1980.00680.04030.2256-0.02390.225362.7659-32.989434.5907
594.4174-2.50130.85847.1087-1.05811.334-0.0171-0.1876-0.24050.15420.0780.24880.0003-0.0512-0.07660.2015-0.00030.00470.2403-0.0060.205257.3089-39.051537.667
606.6441-5.9616.61745.3792-5.96496.67640.55930.1024-0.8355-0.5866-0.15550.53330.62210.051-0.4550.2902-0.02-0.07050.2269-0.01090.396853.5813-46.76530.4156
613.5588-0.28922.17182.4554-0.73981.42590.11550.06810.0009-0.2429-0.115-0.16620.0520.151-0.03280.26640.05480.06590.2753-0.00920.298267.3724-37.184630.3435
621.1058-1.45911.68762.653-0.97694.8704-0.1467-0.0863-0.18190.0613-0.1368-1.4136-0.00870.12670.26840.2349-0.01230.00160.30970.01790.626980.5675-37.874542.2527
634.9009-4.71795.83899.5027-3.67827.73940.50790.6624-0.5457-0.6259-0.30360.15420.50790.3948-0.17360.26730.00960.08040.2378-0.05670.256567.0426-46.626729.7152
643.5626-2.5124-3.53158.73513.13053.56320.38370.39891.5742-1.3012-0.03260.1656-1.3064-0.7661-0.30561.02830.1749-0.18170.5069-0.03090.576758.0649-0.219441.7223
657.1526.03390.23749.4594-1.54614.74950.2059-0.95481.24021.2440.2140.8978-0.3748-1.0497-0.38250.43560.21570.0460.5795-0.01480.536753.0408-3.752738.5289
666.8173-1.61754.65046.4122-0.11293.3353-0.9079-0.1870.5707-0.09440.2161-0.6826-0.41980.29180.75480.28350.00760.00640.27210.03070.433267.46251.47929.8327
670.3424-0.20530.40553.527-2.70782.2219-0.0275-0.1110.1680.0730.0378-0.20540.09360.06630.01430.2830.0634-0.020.2897-0.07690.342568.6812-21.88948.8866
682.14721.2081-0.46335.9575-4.45044.0168-0.1854-0.17120.1780.43350.1667-0.2496-0.3059-0.3412-0.06280.2880.1099-0.02650.2726-0.0770.236662.5871-16.142450.8952
691.15030.118-2.58532.7432-2.59498.13870.2058-0.30620.44791.0370.11270.1491-1.13020.2304-0.32920.57150.0695-0.09950.3348-0.14580.387565.4067-7.697858.1264
701.7561-0.146-2.35381.66091.15059.499-0.0176-0.02410.18160.11850.1425-0.45640.29180.3307-0.15360.25140.0413-0.02480.2761-0.02550.487576.1579-19.208943.468
713.06873.53634.91245.60175.6637.9219-0.00180.75490.249-0.02670.4781-0.8787-0.09890.5978-0.52690.21510.00240.08630.2931-0.01990.536878.3005-14.48128.8864
727.48241.704-6.45161.5314-2.14097.50590.0243-0.51440.26810.2682-0.0817-0.2656-0.24160.60670.01350.37330.001-0.10930.2347-0.06360.53775.506-8.828649.3098
737.8821.58995.83242.71680.89746.3633-0.2959-0.2026-0.34840.02010.32070.5908-0.4292-0.5339-0.02050.18740.04380.03380.33760.06080.410885.0247-14.60639.9848
744.4057-5.08754.47746.9812-4.37775.083-0.0798-0.6949-0.31950.35820.41880.4295-0.0466-0.6815-0.35820.24270.01320.04990.36690.01730.312990.2798-19.912114.166
751.4991-2.82221.70716.9801-3.24872.0408-0.1974-0.4575-0.31560.07810.34120.46410.0575-0.0948-0.30070.24380.00580.04620.3542-0.01530.401276.12284.7677-1.9412
762.97551.0649-1.44672.83671.13731.85230.32630.5257-0.3279-1.0902-0.1165-0.0625-0.02350.0561-0.14620.4069-0.00050.00020.2322-0.05170.280789.90147.4154-12.6056
771.2963-0.30050.62632.1528-0.82.9915-0.0207-0.0656-0.0117-0.01840.06780.1858-0.1716-0.2254-0.05840.19810.03560.00730.2095-0.03210.306979.027719.3457-5.5931
782.0827-0.32911.92322.16810.35461.9994-0.34970.63220.91960.25950.15280.21840.0434-0.82760.150.39190.02450.01570.3135-0.00690.576978.046730.604-18.134
790.12040.0258-0.06449.6372-7.89236.4645-0.12520.00860.01340.11790.37220.29030.0394-0.5863-0.35230.1638-0.0166-0.03890.3171-0.03010.339479.503519.3685-5.7823
807.6192-4.91453.22063.4739-0.98467.5998-0.1182-0.48380.20220.33610.19780.3798-0.0203-0.2448-0.10660.2459-0.00360.03230.27960.03080.347987.4366-4.816611.0722
819.30133.69397.27679.4161.91527.83460.20770.6444-0.351-0.42990.41241.75370.9527-0.8439-0.50890.4476-0.0934-0.07290.72230.15960.623780.2321-23.53968.2631
820.8297-1.42250.8483.0452-1.35821.01120.1989-0.0516-0.2278-0.45810.01580.38570.2273-0.0901-0.19710.2661-0.0098-0.04980.2368-0.01680.272885.5401-10.7953-6.6663
8396.6606-6.12315.0732-4.15755.1320.1760.46132.92580.4494-0.55791.5859-1.4692-0.79230.35890.76840.0233-0.07760.5005-0.01871.166480.331830.2947-0.5862
844.39474.39643.86716.53313.50213.46870.0661-1.36941.20361.79230.13490.74830.1288-0.9976-0.26710.60730.26020.16480.7624-0.08030.57974.832726.0813-1.9307
859.1118-4.89258.57459.777-2.19428.9873-0.7505-0.12470.85150.01760.2924-0.6704-0.58860.08370.43850.2366-0.00060.01820.2215-0.06090.310488.988231.3235-11.322
860.5152-0.40320.20322.2856-1.3531.0328-0.0432-0.13280.06170.0742-0.0329-0.00960.05880.0530.07260.2380.0393-0.01320.2877-0.08220.216789.91167.35517.5416
873.08782.5145-1.47846.6182-4.83364.0888-0.0183-0.22780.21040.25880.15480.4347-0.2564-0.3176-0.16210.30480.0845-0.00280.3357-0.09250.262484.302813.87328.8536
881.33891.5727-2.2226.5203-5.59457.02980.1312-0.45390.57081.04360.12590.422-1.0607-0.1795-0.23720.49010.0847-0.0280.5186-0.21780.411786.915921.603616.6197
892.98670.2668-2.08872.1562-2.29875.7107-0.1405-0.20720.21450.0238-0.1221-0.24720.03470.16610.23330.22410.0532-0.04050.2518-0.06130.369397.663710.3431.647
907.4577.82687.45129.13697.47139.63730.36510.4573-0.1387-0.0265-0.2416-1.03260.3356-0.0935-0.16560.24380.031-0.00120.29770.03510.459699.809315.4685-12.7754
916.61361.8422-5.66243.0476-2.74688.6907-0.0209-0.49640.40910.5265-0.02640.1218-0.39820.34120.00420.33930.0469-0.07590.2735-0.07960.384497.186720.85237.0177
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 25 )A1 - 25
2X-RAY DIFFRACTION2chain 'A' and (resid 26 through 32 )A26 - 32
3X-RAY DIFFRACTION3chain 'A' and (resid 33 through 72 )A33 - 72
4X-RAY DIFFRACTION4chain 'Q' and (resid 5 through 33 )Q5 - 33
5X-RAY DIFFRACTION5chain 'Q' and (resid 34 through 65 )Q34 - 65
6X-RAY DIFFRACTION6chain 'B' and (resid 5 through 20 )B5 - 20
7X-RAY DIFFRACTION7chain 'B' and (resid 21 through 33 )B21 - 33
8X-RAY DIFFRACTION8chain 'B' and (resid 34 through 62 )B34 - 62
9X-RAY DIFFRACTION9chain 'B' and (resid 63 through 99 )B63 - 99
10X-RAY DIFFRACTION10chain 'B' and (resid 100 through 112 )B100 - 112
11X-RAY DIFFRACTION11chain 'B' and (resid 113 through 123 )B113 - 123
12X-RAY DIFFRACTION12chain 'B' and (resid 124 through 142 )B124 - 142
13X-RAY DIFFRACTION13chain 'B' and (resid 143 through 158 )B143 - 158
14X-RAY DIFFRACTION14chain 'B' and (resid 159 through 177 )B159 - 177
15X-RAY DIFFRACTION15chain 'C' and (resid 5 through 33 )C5 - 33
16X-RAY DIFFRACTION16chain 'C' and (resid 34 through 66 )C34 - 66
17X-RAY DIFFRACTION17chain 'R' and (resid 5 through 32 )R5 - 32
18X-RAY DIFFRACTION18chain 'R' and (resid 33 through 74 )R33 - 74
19X-RAY DIFFRACTION19chain 'D' and (resid 2 through 13 )D2 - 13
20X-RAY DIFFRACTION20chain 'D' and (resid 14 through 62 )D14 - 62
21X-RAY DIFFRACTION21chain 'D' and (resid 63 through 99 )D63 - 99
22X-RAY DIFFRACTION22chain 'D' and (resid 100 through 142 )D100 - 142
23X-RAY DIFFRACTION23chain 'D' and (resid 143 through 152 )D143 - 152
24X-RAY DIFFRACTION24chain 'D' and (resid 153 through 177 )D153 - 177
25X-RAY DIFFRACTION25chain 'E' and (resid 1 through 15 )E1 - 15
26X-RAY DIFFRACTION26chain 'E' and (resid 16 through 25 )E16 - 25
27X-RAY DIFFRACTION27chain 'E' and (resid 26 through 32 )E26 - 32
28X-RAY DIFFRACTION28chain 'E' and (resid 33 through 45 )E33 - 45
29X-RAY DIFFRACTION29chain 'E' and (resid 46 through 60 )E46 - 60
30X-RAY DIFFRACTION30chain 'E' and (resid 61 through 74 )E61 - 74
31X-RAY DIFFRACTION31chain 'G' and (resid 1 through 25 )G1 - 25
32X-RAY DIFFRACTION32chain 'G' and (resid 26 through 33 )G26 - 33
33X-RAY DIFFRACTION33chain 'G' and (resid 34 through 67 )G34 - 67
34X-RAY DIFFRACTION34chain 'F' and (resid 8 through 20 )F8 - 20
35X-RAY DIFFRACTION35chain 'F' and (resid 21 through 33 )F21 - 33
36X-RAY DIFFRACTION36chain 'F' and (resid 34 through 62 )F34 - 62
37X-RAY DIFFRACTION37chain 'F' and (resid 63 through 99 )F63 - 99
38X-RAY DIFFRACTION38chain 'F' and (resid 100 through 112 )F100 - 112
39X-RAY DIFFRACTION39chain 'F' and (resid 113 through 123 )F113 - 123
40X-RAY DIFFRACTION40chain 'F' and (resid 124 through 147 )F124 - 147
41X-RAY DIFFRACTION41chain 'F' and (resid 148 through 152 )F148 - 152
42X-RAY DIFFRACTION42chain 'F' and (resid 153 through 158 )F153 - 158
43X-RAY DIFFRACTION43chain 'F' and (resid 159 through 177 )F159 - 177
44X-RAY DIFFRACTION44chain 'H' and (resid 5 through 33 )H5 - 33
45X-RAY DIFFRACTION45chain 'H' and (resid 34 through 177 )H34 - 177
46X-RAY DIFFRACTION46chain 'I' and (resid 1 through 15 )I1 - 15
47X-RAY DIFFRACTION47chain 'I' and (resid 16 through 32 )I16 - 32
48X-RAY DIFFRACTION48chain 'I' and (resid 33 through 60 )I33 - 60
49X-RAY DIFFRACTION49chain 'I' and (resid 61 through 75 )I61 - 75
50X-RAY DIFFRACTION50chain 'K' and (resid 1 through 6 )K1 - 6
51X-RAY DIFFRACTION51chain 'K' and (resid 7 through 20 )K7 - 20
52X-RAY DIFFRACTION52chain 'K' and (resid 21 through 33 )K21 - 33
53X-RAY DIFFRACTION53chain 'K' and (resid 34 through 50 )K34 - 50
54X-RAY DIFFRACTION54chain 'K' and (resid 51 through 67 )K51 - 67
55X-RAY DIFFRACTION55chain 'J' and (resid 3 through 8 )J3 - 8
56X-RAY DIFFRACTION56chain 'J' and (resid 9 through 20 )J9 - 20
57X-RAY DIFFRACTION57chain 'J' and (resid 21 through 33 )J21 - 33
58X-RAY DIFFRACTION58chain 'J' and (resid 34 through 75 )J34 - 75
59X-RAY DIFFRACTION59chain 'J' and (resid 76 through 99 )J76 - 99
60X-RAY DIFFRACTION60chain 'J' and (resid 100 through 123 )J100 - 123
61X-RAY DIFFRACTION61chain 'J' and (resid 124 through 143 )J124 - 143
62X-RAY DIFFRACTION62chain 'J' and (resid 144 through 158 )J144 - 158
63X-RAY DIFFRACTION63chain 'J' and (resid 159 through 177 )J159 - 177
64X-RAY DIFFRACTION64chain 'L' and (resid 3 through 9 )L3 - 9
65X-RAY DIFFRACTION65chain 'L' and (resid 10 through 20 )L10 - 20
66X-RAY DIFFRACTION66chain 'L' and (resid 21 through 33 )L21 - 33
67X-RAY DIFFRACTION67chain 'L' and (resid 34 through 74 )L34 - 74
68X-RAY DIFFRACTION68chain 'L' and (resid 75 through 99 )L75 - 99
69X-RAY DIFFRACTION69chain 'L' and (resid 100 through 123 )L100 - 123
70X-RAY DIFFRACTION70chain 'L' and (resid 124 through 150 )L124 - 150
71X-RAY DIFFRACTION71chain 'L' and (resid 151 through 158 )L151 - 158
72X-RAY DIFFRACTION72chain 'L' and (resid 159 through 177 )L159 - 177
73X-RAY DIFFRACTION73chain 'M' and (resid 1 through 25 )M1 - 25
74X-RAY DIFFRACTION74chain 'M' and (resid 26 through 45 )M26 - 45
75X-RAY DIFFRACTION75chain 'M' and (resid 46 through 60 )M46 - 60
76X-RAY DIFFRACTION76chain 'M' and (resid 61 through 74 )M61 - 74
77X-RAY DIFFRACTION77chain 'O' and (resid 1 through 25 )O1 - 25
78X-RAY DIFFRACTION78chain 'O' and (resid 26 through 33 )O26 - 33
79X-RAY DIFFRACTION79chain 'O' and (resid 34 through 50 )O34 - 50
80X-RAY DIFFRACTION80chain 'O' and (resid 51 through 67 )O51 - 67
81X-RAY DIFFRACTION81chain 'N' and (resid 4 through 20 )N4 - 20
82X-RAY DIFFRACTION82chain 'N' and (resid 21 through 176 )N21 - 176
83X-RAY DIFFRACTION83chain 'P' and (resid 2 through 8 )P2 - 8
84X-RAY DIFFRACTION84chain 'P' and (resid 9 through 20 )P9 - 20
85X-RAY DIFFRACTION85chain 'P' and (resid 21 through 33 )P21 - 33
86X-RAY DIFFRACTION86chain 'P' and (resid 34 through 75 )P34 - 75
87X-RAY DIFFRACTION87chain 'P' and (resid 76 through 99 )P76 - 99
88X-RAY DIFFRACTION88chain 'P' and (resid 100 through 123 )P100 - 123
89X-RAY DIFFRACTION89chain 'P' and (resid 124 through 150 )P124 - 150
90X-RAY DIFFRACTION90chain 'P' and (resid 151 through 158 )P151 - 158
91X-RAY DIFFRACTION91chain 'P' and (resid 159 through 176 )P159 - 176

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