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- PDB-7t8s: Light Harvesting complex phycoerythrin PE 566, from the cryptophy... -

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Basic information

Entry
Database: PDB / ID: 7t8s
TitleLight Harvesting complex phycoerythrin PE 566, from the cryptophyte Cryptomonas pyrenoidifera
Components
  • (phycoerythrin alpha- ...) x 2
  • Phycoerythrin beta subunit
KeywordsPHOTOSYNTHESIS / light harvesting globin fold
Function / homology
Function and homology information


phycobilisome / plastid / photosynthesis
Similarity search - Function
Phycobilisome, alpha/beta subunit / Phycobilisome, alpha/beta subunit superfamily / Phycobilisome protein / Globin-like superfamily
Similarity search - Domain/homology
Bilin 618 (single linked) / Bilin 584 (single linked) / Bilin 584 (doubly linked) / PHYCOERYTHROBILIN / Phycoerythrin beta subunit
Similarity search - Component
Biological speciesCryptomonas pyrenoidifera (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsMichie, K.A. / Harrop, S.J. / Rathbone, H.W. / Wilk, K.E. / Curmi, P.M.G.
Funding support3items
OrganizationGrant numberCountry
Australian Research Council (ARC)ARC LIEF LE190100165
Australian Research Council (ARC)DP180103964
Other governmentFA2386-17-1-4101
CitationJournal: Protein Sci. / Year: 2023
Title: Molecular structures reveal the origin of spectral variation in cryptophyte light harvesting antenna proteins.
Authors: Michie, K.A. / Harrop, S.J. / Rathbone, H.W. / Wilk, K.E. / Teng, C.Y. / Hoef-Emden, K. / Hiller, R.G. / Green, B.R. / Curmi, P.M.G.
History
DepositionDec 17, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 15, 2023Provider: repository / Type: Initial release
Revision 1.1Mar 8, 2023Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.2Oct 25, 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

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)232,31657
Polymers212,69716
Non-polymers19,61941
Water22,4291245
1
A: Phycoerythrin beta subunit
B: phycoerythrin alpha-1 subunit
C: Phycoerythrin beta subunit
D: phycoerythrin alpha-2 subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,05614
Polymers53,1744
Non-polymers4,88210
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: Phycoerythrin beta subunit
F: phycoerythrin alpha-1 subunit
G: Phycoerythrin beta subunit
H: phycoerythrin alpha-2 subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,14815
Polymers53,1744
Non-polymers4,97411
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
I: Phycoerythrin beta subunit
J: phycoerythrin alpha-1 subunit
K: Phycoerythrin beta subunit
L: phycoerythrin alpha-2 subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,05614
Polymers53,1744
Non-polymers4,88210
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
M: Phycoerythrin beta subunit
N: phycoerythrin alpha-1 subunit
O: Phycoerythrin beta subunit
P: phycoerythrin alpha-2 subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,05614
Polymers53,1744
Non-polymers4,88210
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)178.359, 178.359, 173.546
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number92
Space group name H-MP41212
Space group name HallP4abw2nw
Symmetry operation#1: x,y,z
#2: -y+1/2,x+1/2,z+1/4
#3: y+1/2,-x+1/2,z+3/4
#4: x+1/2,-y+1/2,-z+3/4
#5: -x+1/2,y+1/2,-z+1/4
#6: -x,-y,z+1/2
#7: y,x,-z
#8: -y,-x,-z+1/2
Components on special symmetry positions
IDModelComponents
11D-207-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 15 or resid 17 through 45...
d_2ens_1(chain "E" and (resid 15 or resid 17 through 45...
d_3ens_1(chain "G" and (resid 15 or resid 17 through 45...
d_4ens_1(chain "I" and (resid 15 or resid 17 through 45...
d_5ens_1(chain "K" and (resid 15 or resid 17 through 45...
d_6ens_1(chain "M" and (resid 15 or resid 17 through 45...
d_1ens_2(chain "B" and (resid 2 through 22 or resid 24...
d_2ens_2(chain "F" and (resid 2 through 22 or resid 24...
d_3ens_2(chain "J" and (resid 2 through 22 or resid 24...
d_4ens_2(chain "N" and (resid 2 through 22 or resid 24...
d_1ens_3(chain "C" and (resid 15 through 49 or resid 51...
d_2ens_3(chain "O" and (resid 15 through 49 or resid 51...
d_1ens_4(chain "D" and (resid 1 through 25 or resid 27 through 56 or resid 58 through 101))
d_2ens_4(chain "H" and (resid 1 through 25 or resid 27 through 56 or resid 58 through 101))
d_3ens_4(chain "L" and (resid 1 through 25 or resid 27 through 56 or resid 58 through 101))
d_4ens_4(chain "P" and (resid 1 through 25 or resid 27 through 56 or resid 58 through 101))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1ALAALAA8
d_12ens_1ALAILEA10 - 38
d_13ens_1SERALAA40 - 42
d_14ens_1CYSVALA44 - 46
d_15ens_1ASPLEUA48 - 92
d_16ens_1GLYASPA94 - 101
d_17ens_1CYSLEUA103 - 104
d_18ens_1GLYLYSA106 - 108
d_19ens_1THRVALA110 - 125
d_110ens_1ILEASNA127 - 138
d_111ens_1SERALAA146 - 156
d_112ens_1GLUGLYA158 - 171
d_113ens_1PEBPEBB
d_114ens_1CB4CB4C
d_115ens_1DB4DB4D
d_21ens_1ALAALAM9
d_22ens_1ALAILEM11 - 39
d_23ens_1SERALAM41 - 43
d_24ens_1CYSVALM45 - 47
d_25ens_1ASPLEUM49 - 93
d_26ens_1GLYASPM95 - 102
d_27ens_1CYSLEUM104 - 105
d_28ens_1GLYLYSM107 - 109
d_29ens_1THRVALM111 - 126
d_210ens_1ILEASNM128 - 139
d_211ens_1SERALAM147 - 157
d_212ens_1GLUGLYM159 - 172
d_213ens_1PEBPEBN
d_214ens_1CB4CB4O
d_215ens_1DB4DB4P
d_31ens_1ALAALAS1
d_32ens_1ALAILES3 - 31
d_33ens_1SERALAS33 - 35
d_34ens_1CYSVALS37 - 39
d_35ens_1ASPLEUS41 - 85
d_36ens_1GLYASPS87 - 94
d_37ens_1CYSLEUS96 - 97
d_38ens_1GLYLYSS99 - 101
d_39ens_1THRVALS103 - 118
d_310ens_1ILEASNS120 - 131
d_311ens_1SERALAS139 - 149
d_312ens_1GLUGLYS151 - 164
d_313ens_1PEBPEBT
d_314ens_1CB4CB4U
d_315ens_1DB4DB4V
d_41ens_1ALAALAY9
d_42ens_1ALAILEY11 - 39
d_43ens_1SERALAY41 - 43
d_44ens_1CYSVALY45 - 47
d_45ens_1ASPLEUY49 - 93
d_46ens_1GLYASPY95 - 102
d_47ens_1CYSLEUY104 - 105
d_48ens_1GLYLYSY107 - 109
d_49ens_1THRVALY111 - 126
d_410ens_1ILEASNY128 - 139
d_411ens_1SERALAY147 - 157
d_412ens_1GLUGLYY159 - 172
d_413ens_1PEBPEBZ
d_11ens_2PHEHISE2 - 22
d_12ens_2ASNGLYE24 - 72
d_13ens_2TYRGLYE74 - 76
d_14ens_2LYSLYSE78
d_15ens_2CB8CB8F
d_21ens_2PHEHISQ2 - 22
d_22ens_2ASNGLYQ24 - 72
d_23ens_2TYRGLYQ74 - 76
d_24ens_2LYSLYSQ78
d_25ens_2CB8CB8R
d_11ens_3ALAALAG1 - 35
d_12ens_3CYSVALG37 - 39
d_13ens_3ASPLEUG41 - 97
d_14ens_3GLYALAG99 - 149
d_15ens_3GLUGLYG151 - 164
d_16ens_3PEBPEBH
d_17ens_3CB4CB4I
d_18ens_3DB4DB4J
d_11ens_4ALAASPK1 - 25
d_12ens_4GLUALAK27 - 56
d_13ens_4SERLYSK58 - 70
d_14ens_4CB8CB8L
d_21ens_4ALAASPW1 - 25
d_22ens_4GLUALAW27 - 56
d_23ens_4SERLYSW58 - 70
d_24ens_4CB8CB8X

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4

NCS oper:
IDCodeMatrixVector
1given(0.0272106806044, 0.00304734860607, 0.99962507598), (0.0019855824364, 0.999993215892, -0.00310252019136), (-0.999627748876, 0.00206925967985, 0.0272044452423)-66.5696583317, 44.6742900417, 64.2333961075
2given(0.025032516015, 0.00362000149133, 0.999680083192), (-0.00204323616957, -0.999991169691, 0.00367229169557), (0.999684549409, -0.00213450920466, -0.0250248984522)-66.5494947577, 44.5130735419, -20.9117201794
3given(0.999998388627, -0.00176964452966, 0.000301830611322), (-0.00176992122093, -0.99999801148, 0.000918920182014), (0.000300203849053, -0.000919452917695, -0.999999532242)0.0617072658775, 89.174802824, 43.4622191385
4given(0.0274059581018, 0.00354378606286, 0.999618104598), (0.00418862031062, 0.999984530095, -0.00365992210099), (-0.999615610583, 0.00428732436754, 0.02739069056)-66.5822107123, 44.6820382104, 64.2164518851
5given(0.0243878009862, 0.00350844647047, 0.999696416902), (-0.0039631159851, -0.999985644621, 0.00360614255325), (0.999694717839, -0.00404985873699, -0.0243735465097)-66.5471609886, 44.5092982756, -20.9162400601
6given(0.999998439444, -0.00167324876268, 0.000566875179283), (-0.00167389946683, -0.999997938519, 0.00114935586357), (0.000564950852404, -0.001150302962, -0.999999178816)0.0577308123801, 89.1804573936, 43.4733566286
7given(0.0258017589042, 0.000328182541757, 0.999667025331), (0.00258075148652, 0.999996591882, -0.000394900842896), (-0.999663747947, 0.00259008129799, 0.0258008240112)-66.513124723, 44.566485522, 64.2491463767
8given(0.0236132208972, 0.000255490261478, 0.999721136379), (-0.00192063630147, -0.999998110298, 0.00030092610527), (0.999719324088, -0.00192720654048, -0.0236126855714)-66.4850141965, 44.6284976643, -20.9330245449
9given(0.999996817104, -0.00245663484499, 0.000575088929918), (-0.00245764319065, -0.999995432447, 0.0017592827746), (0.000570764387803, -0.00176069053838, -0.999998287097)0.082312539586, 89.1701026222, 43.4814908142
10given(0.0238857160516, 0.00342850213447, 0.999708816577), (0.000839014566009, 0.999993698395, -0.00344952543772), (-0.999714343512, 0.000921164643994, 0.0238826889701)-66.5329575243, 44.6966391368, 64.3381169739
11given(0.021438206915, 0.00354641544348, 0.999763885236), (-0.00081811702958, -0.999993311519, 0.0035647723809), (0.999769840498, -0.000894346187977, -0.0214351621431)-66.5007871257, 44.4909136799, -21.0264490566
12given(0.999997031927, -0.00238849211649, 0.00048087659991), (-0.00238907637171, -0.999996404275, 0.00121809343336), (0.000477965464247, -0.00121923866889, -0.999999142503)0.0824838170243, 89.1652735061, 43.4787134729

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Components

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Protein , 1 types, 8 molecules ACEGIKMO

#1: Protein
Phycoerythrin beta subunit


Mass: 18578.090 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Cryptomonas pyrenoidifera (eukaryote) / References: UniProt: A0A222AH92

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Phycoerythrin alpha- ... , 2 types, 8 molecules BFJNDHLP

#2: Protein
phycoerythrin alpha-1 subunit


Mass: 8465.604 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Cryptomonas pyrenoidifera (eukaryote)
#3: Protein
phycoerythrin alpha-2 subunit


Mass: 7552.519 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Cryptomonas pyrenoidifera (eukaryote)

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Non-polymers , 6 types, 1286 molecules

#4: Chemical
ChemComp-PEB / PHYCOERYTHROBILIN / Phycoerythrobilin


Mass: 588.694 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C33H40N4O6 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical
ChemComp-KPX / Bilin 584 (single linked) / (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid


Mass: 586.678 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C33H38N4O6 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-KQ6 / Bilin 584 (doubly linked) / (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid


Mass: 588.694 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C33H40N4O6 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 9 / Source method: isolated from a natural source / Formula: C3H8O3
#8: Chemical
ChemComp-KP9 / Bilin 618 (single linked) / (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE


Mass: 584.662 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C33H36N4O6 / Feature type: SUBJECT OF INVESTIGATION
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1245 / 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: 3.38 Å3/Da / Density % sol: 63.62 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 20-25% PEG4000, 0.1 M HEPES

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 1.2632 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 21, 2010
RadiationMonochromator: M / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.2632 Å / Relative weight: 1
ReflectionResolution: 2→26.77 Å / Num. obs: 187274 / % possible obs: 99.78 % / Redundancy: 2 % / Biso Wilson estimate: 27 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.05641 / Rpim(I) all: 0.05641 / Rrim(I) all: 0.07977 / Net I/σ(I): 6.18
Reflection shellResolution: 2→2.03 Å / Redundancy: 7.2 % / Rmerge(I) obs: 1.529 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 9197 / CC1/2: 0.572 / Rpim(I) all: 0.93 / Χ2: 0.6 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.20rc2_4400refinement
Aimlessv0.7.4data scaling
PHASERV2.8.3phasing
MOSFLMdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4LMS

4lms


Resolution: 2→26.77 Å / SU ML: 0.2173 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 29.5371
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2344 9630 5.15 %
Rwork0.2029 177338 -
obs0.2045 186968 99.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 34.11 Å2
Refinement stepCycle: LAST / Resolution: 2→26.77 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14233 0 1430 1245 16908
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004916116
X-RAY DIFFRACTIONf_angle_d0.85221931
X-RAY DIFFRACTIONf_chiral_restr0.04042374
X-RAY DIFFRACTIONf_plane_restr0.00522806
X-RAY DIFFRACTIONf_dihedral_angle_d17.56535898
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.23991297137
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.658732881088
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.257913050223
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.700612037762
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.219868022344
ens_2d_2EX-RAY DIFFRACTIONTorsion NCS0.338677513318
ens_2d_3EX-RAY DIFFRACTIONTorsion NCS0.301150525174
ens_2d_4EX-RAY DIFFRACTIONTorsion NCS0.281924214942
ens_3d_2GX-RAY DIFFRACTIONTorsion NCS0.279766760344
ens_4d_2KX-RAY DIFFRACTIONTorsion NCS0.373109459764
ens_4d_3KX-RAY DIFFRACTIONTorsion NCS0.386917248306
ens_4d_4KX-RAY DIFFRACTIONTorsion NCS0.348577629106
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.020.36453260.34335908X-RAY DIFFRACTION100
2.02-2.050.33663020.32235810X-RAY DIFFRACTION100
2.05-2.070.32573260.31175865X-RAY DIFFRACTION100
2.07-2.10.3253100.3035863X-RAY DIFFRACTION100
2.1-2.130.30993190.28735860X-RAY DIFFRACTION100
2.13-2.150.28853030.27485877X-RAY DIFFRACTION100
2.15-2.190.29492990.26925886X-RAY DIFFRACTION99.98
2.19-2.220.29583340.26115833X-RAY DIFFRACTION100
2.22-2.250.27012960.24525913X-RAY DIFFRACTION100
2.25-2.290.26462990.23815893X-RAY DIFFRACTION99.97
2.29-2.330.27032790.23385889X-RAY DIFFRACTION99.98
2.33-2.370.23932890.22715912X-RAY DIFFRACTION99.98
2.37-2.420.23452920.21845919X-RAY DIFFRACTION100
2.42-2.470.21653200.21135855X-RAY DIFFRACTION99.97
2.47-2.520.24613300.20965870X-RAY DIFFRACTION99.98
2.52-2.580.25123610.2045849X-RAY DIFFRACTION100
2.58-2.640.25063600.20395853X-RAY DIFFRACTION99.97
2.64-2.710.23453560.19915881X-RAY DIFFRACTION99.95
2.71-2.790.24513670.19865843X-RAY DIFFRACTION99.98
2.79-2.880.23853300.20435899X-RAY DIFFRACTION99.94
2.88-2.990.21463490.20015880X-RAY DIFFRACTION99.97
2.99-3.110.22933140.19355936X-RAY DIFFRACTION99.92
3.11-3.250.22883040.19465956X-RAY DIFFRACTION99.97
3.25-3.420.23113100.19665954X-RAY DIFFRACTION99.98
3.42-3.630.21253960.18345867X-RAY DIFFRACTION99.98
3.63-3.910.212870.16746017X-RAY DIFFRACTION99.97
3.91-4.30.18463510.15115982X-RAY DIFFRACTION99.95
4.3-4.920.16323260.14566016X-RAY DIFFRACTION99.89
4.92-6.190.21012870.1756150X-RAY DIFFRACTION99.97
6.19-26.770.24193080.18536102X-RAY DIFFRACTION96.06
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)
13.36117058063-4.771285116772.866759840047.85002651688-3.839495404162.47794736763-0.188129500578-0.115010675108-0.1320122692620.2883621511480.0912315876293-0.253744242930.04713581224460.05692151210430.1154883494790.2258515751560.01243255420070.07943227652720.382196644467-0.04362893525510.402259471562-29.40369.97864.688
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501.736392724541.616697802480.9491299567545.031075793255.62372085616.890228338450.1131567923360.07318256394830.209081452387-0.185911149216-0.1701839746110.5694346686290.0842639011587-0.2641278239120.001523748705240.28586534681-0.0714570051823-0.04239761137140.3640468676020.05091342555130.200698239841-5.28934.749.52
516.93552303324-2.166727664753.269191815431.662988483440.2352627135823.200745766630.139566352240.2956074466780.552853059283-0.638947625357-0.04039289589160.189471677684-0.08120267592040.192238087887-0.09583512221130.400356360815-0.0810295083387-0.007937342374390.3669480523210.1704256299530.344871478241-5.77144.7111.972
524.86321114763-4.49252461569-0.3120678061547.01105917992-0.8470445097651.623323254380.2596709465280.3858278868120.211298888442-0.345153944827-0.3307209974560.1038494197990.0407808373159-0.333766799950.08772189509580.273599882321-0.0663591014619-0.04710339524950.3253689115360.004879260639910.225160126108-6.68434.4235.371
531.77174757834-0.214835195312-0.9396670255071.449619838770.429113705032.671440336890.162488331334-0.0750325726143-0.0860218464898-0.03031835401790.0698486074557-0.07389675648590.1415638199790.12084679512-0.2300213871290.177493460076-0.00966915913923-0.06844406174340.228539959444-0.005372506712840.1733019837681.98212.25426.263
540.2708334813450.60531842057-0.3250475956789.80956868171-4.907333923888.530647731370.546517270234-0.146216223387-0.222230194236-0.211618664242-0.405429238388-0.7875655076670.6690408160151.26532305668-0.04610501396010.178380404554-0.000761197098231-0.09195544029090.3628598558940.0249144849370.27655079214720.6927.05233.875
553.839149148010.832582976005-0.4998002050971.886856376230.6863925081780.436538924767-4.60785260715E-5-0.243153362473-0.488440295270.287845373457-0.0115868514489-0.4901617855370.130190282898-0.152704041868-0.08930697136520.269063827851-0.0241441087335-0.1522703258810.30898607940.01318286351810.26554536498914.9049.99248.411
560.225729219272-0.543593586970.07643799751971.53576321697-0.7977094931231.249616358250.1253205887590.1518909282640.0743800856123-0.0201811710784-0.0286261509562-0.114529258724-0.2156816235020.161510771882-0.05330304931470.0934954142205-0.04691152319630.01952714937250.211736515081-0.002550642475370.1591034865097.00728.77626.383
571.7281432544-0.4859651314690.2835318444911.335371934460.2087774361661.575994860850.1428530278210.204591421084-0.0632289795838-0.1099860524070.111538602299-0.235140674745-0.1502959801020.318917330353-0.1786309920660.096305562465-0.07679595577030.02055483704370.262389422189-0.05838897081470.25001508029215.16925.74127
582.164281822891.60311213287-1.590486056055.74529779729-3.73126666823.74981920990.09433352226670.24757470841-0.3930943747740.277390916171-0.178304144719-0.567676590746-0.1789152619760.8762813958220.08370587578450.166250869391-0.067540391981-0.08630589399230.332473059523-0.03695605760850.30035302644723.46127.81237.33
590.258650855859-0.1110506839840.03899084111952.15981795274-0.8581181236071.96133650402-0.0159500191037-0.03606706828060.1198492264740.0728519092442-0.174891547632-0.177720689547-0.1894209664150.04553459019320.1734983637980.14439075414-0.0592622296059-0.01761666250120.314065948326-0.05081461427160.26373037568112.73134.66529.766
603.353449482272.651851156180.7665747378552.874041094482.752747708226.11523126719-0.2248761176920.0294801188450.813147807775-0.3260409432690.1297814172431.08708756552-0.308100162528-0.4985118433590.069883742050.156934548364-0.0715899947148-0.01937240340490.3713248104290.05106436177120.308395397473-7.83519.39840.064
619.473136226596.340569138022.042755486815.226557422730.461891306372.67369131535-0.1390089593870.3089094085870.6493957461760.2338641073310.1289870783720.946071992958-0.0703556097418-0.15861944129-0.02851128727520.223666287739-0.05422254745260.05063952149020.2277419932540.01052959319810.201077238263-2.64816.90744.429
622.762348687240.913219827104-2.946725440722.57590096816-2.060047157076.715159216780.1348303910630.08706006483970.09836585136120.310406391241-0.0486502009346-0.31522760741-0.3586055869420.301375459451-0.08688175781750.170311884055-0.0440849426682-0.04412308410980.210020556217-0.07129763605880.19730859609812.21330.98740.587
631.730411655611.064996707690.6003946622542.46832363740.06561300499031.937748046510.163107143580.259234518522-0.1703092812550.169965143034-0.131673444354-0.5787517222060.1772847114740.121622594389-0.06772559298850.1061605726360.0575090941896-0.05801132786950.2823062417460.001907920405750.34130776739618.86418.42230.459
645.24587396453-3.19132221283-4.528409966797.042963973085.926525999855.88141246284-0.2550091939230.38925186371-0.732997707190.5455878170690.170736841677-0.2053430846540.958503732865-0.07941518886590.08472899570250.295215828319-0.00744314654362-0.0578582577880.299495580101-0.003629094606730.2873137706516.428-2.10634.533
654.595165586463.262362294821.289807312493.36409689623-0.4892409421472.247029912210.6319529918630.877207782624-2.09888621502-0.1622990844140.00736826924848-0.3657219876770.8130162486920.926337004211-0.6462238250620.2542506510770.0609103690814-0.1328864151210.364772719519-0.1103333128220.42913608803918.807-1.08535.862
662.341287229570.646998294133-0.1623739527592.65965812433-2.10063976223.942957343480.0230592805124-0.0328873403354-0.125140085309-0.192500529942-0.0207640541031-0.3783922377080.529620386717-0.0267197253119-0.06119343984540.1294610248430.00943806619277-0.1724708189740.205179950751-0.06114424792720.27702082091614.5034.98538.638
671.481608838820.7785455854151.101706580192.21894547435-1.461376366233.108231592630.112639125589-0.0431525435231-0.0475273023913-0.2835270318970.1800230294760.2046540246270.00602767183682-0.239207271034-0.2548302092530.141286123368-0.01273042436830.02848917932390.330582737439-0.01573888808270.1405425601652.77131.27416.163
681.2554624092-1.33740119019-1.862538676133.83439755356-0.2894282544214.90794670108-0.201594458333-0.0176401605367-0.1478882184050.3462111410850.3582683864670.5407523117470.493766886475-0.7446024246-0.1240270044290.223741011679-0.07862048824390.0769112501840.3860999054780.01543133444320.377002892658-68.00373.86973.717
691.24160155005-1.01719157495-0.8366894539842.683780036030.7281536061261.2916762144-0.185614848807-0.0786878571137-0.1581102459660.2060410483740.1147465172780.01634695659680.1971150252290.05173555228890.09638940108580.2129712246350.01499465716980.08879949137980.323537597227-0.0151053660080.23638411111-50.69565.08172.97
702.45588381035-1.00834127426-2.661272509820.5638721719750.533120962995.01413909256-0.1709226765150.0631606027943-0.235066348030.18849802215-0.01260489760740.2823272846350.394491095859-0.2031368014790.1679472364720.152743985688-0.03373348435260.08460145475060.284751997379-0.05273641678480.31502883321-55.45759.95368.895
710.156287584962-0.348566377523-0.1741116067760.8983078687020.6619980165560.775258580159-0.254712701352-0.181801949845-0.283970800280.2313917671890.009403810596050.4123149098890.38257570299-0.3379087414140.2948566374720.357609002659-0.03862388800460.284356510310.444827728009-0.02995982591370.582447122338-61.26152.92875.745
723.046312416781.45661826044-0.1564149401814.739496180450.9532851824111.4040486015-0.190847446444-0.310042343472-0.2853343716490.03884780291140.00993461106216-0.09620040238160.3035634995580.08054585009840.1711476706210.2135150955970.047954882790.05646142770630.379899286306-0.005346535931160.253109762163-44.72261.39876.99
734.56758587897-1.37137011086-3.364467081626.12678308707-0.2567883043042.757785383280.1994806751920.002644321075090.1503137761620.27787066672-0.170930773433-0.478761698229-0.232252966280.26389705632-0.06398806097550.1912622311170.0399610073968-0.04879404635880.447514942809-0.1315366883680.306397394565-42.86678.41979.287
742.660315941431.52995486338-0.6896829001644.332287396641.615234608112.96936151622-0.0587906794938-0.393378683206-0.3735459146970.511235358878-0.259388518523-0.06389424852660.464392028412-0.005192666649760.3092070707860.2998584351390.09039279630390.1556441296930.4507832442140.05214017711140.287683273718-52.57460.80983.494
756.28712814346-2.89681374335-4.729048461932.754062740520.7280157338635.042487028840.122686580789-1.58068927601-1.576712808071.02735375033-0.8850291668781.6708205090.12894814708-0.4482907909550.7971674508390.489627673903-0.06868258030820.1496200672480.8931326376790.001890254558270.649099419879-66.37455.01269.183
761.551048555790.756125890495-0.6354109584094.79584682205-1.075278761450.804574237930.0352678620849-0.309638936573-0.02964855777630.354791275362-0.3313474723350.01406622627340.09174876475860.08801618887910.2381641376490.1532425294060.02082832108810.04107460411510.427854343886-0.08326743095820.170293169857-57.0879.38269.924
772.891139227694.55991673879-3.195469274638.9680716632-1.92032498469.00675996015-0.2743176617610.2520557961790.4086278795920.04554102944740.2442007992870.77745762749-0.433800143142-0.325585208324-0.01121763516190.1889825943260.0392144572951-0.02676772480870.381601654389-0.04570819051230.252693211782-61.43789.79664.307
785.00368344130.124135332279-1.515505039090.5920115776340.150357129045.195403904770.1622046558790.3815106789920.4381206098060.1166679972210.04346026177910.510674339492-0.9900110336-0.411361051421-0.00930779907210.35489316410.07890015376950.1925575039530.3254309424970.005297700707290.344152603767-66.58289.05873.491
791.478231276510.415770376133-0.2608180299974.414191676670.3463819570722.446126895560.000850989566276-0.00267442651963-0.05375833310.209473101006-0.05030541719470.345907306057-0.165532986609-0.0765916853982-0.02145344015890.141991056522-0.02450323178410.09464362459690.272876078874-0.01855092574260.21655510025-61.27679.08771.145
802.549251144260.1851229041071.161490330821.135231839480.6091699287863.50649057389-0.1735560202110.00716005045866-0.238589902503-0.09067637904890.0289812413423-0.1369428717950.2865217239590.1971265325850.1348453797640.2954911112310.03761395244110.1323363881410.293078894473-0.02299239460230.36659060711-40.40756.77862.668
813.64114201591-2.01301285526-1.639980709297.05183297933-1.353946384031.822447272810.4593575678930.982367456310.174276176222-0.545958598332-0.165571599903-0.0171671248698-0.236395116239-0.177715460076-0.2330444624370.4083165445910.04652313159950.256073989830.470696968021-0.06515442043940.480291157602-32.11552.08244.225
820.702308629243-0.738203329503-0.3167033524471.679100053660.203114405730.581507835464-0.136336895311-0.138074641027-0.0787546155637-0.1948469902140.0331308824023-0.2611417924380.1411780197320.121670133637-0.003846265400550.234579910020.02145986989330.1325628131540.331627697745-0.03242985645830.340196062109-34.58868.76556.239
833.80000959155-1.91141203905-0.1371987833482.516612811810.5172097860731.11243215055-0.0461727843190.09681060610360.134180444492-0.4792712655360.0187880999939-0.1778661015310.06053083123420.02595262831620.05466260829220.286391092171-0.04793458371960.1209125020170.348992702282-0.06584824550960.269098884075-39.13470.36349.863
846.1442426953-2.69006295142-1.185338951411.9000907081.50124633641.561378627440.09123425104660.5155004779520.253121213766-0.617616618495-0.208313166343-0.4974152816880.0780857374702-0.00655024090022-0.3572374810960.4349384000810.006637019189410.2107558399570.390211161458-0.02995430665690.330044119416-34.34377.40142.086
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN G AND RESID 125:159 )G125 - 159
2X-RAY DIFFRACTION2( CHAIN G AND RESID 160:178 )G160 - 178
3X-RAY DIFFRACTION3( CHAIN H AND RESID 1:15 )H1 - 15
4X-RAY DIFFRACTION4( CHAIN H AND RESID 16:25 )H16 - 25
5X-RAY DIFFRACTION5( CHAIN H AND RESID 26:30 )H26 - 30
6X-RAY DIFFRACTION6( CHAIN H AND RESID 31:35 )H31 - 35
7X-RAY DIFFRACTION7( CHAIN H AND RESID 36:48 )H36 - 48
8X-RAY DIFFRACTION8( CHAIN H AND RESID 49:63 )H49 - 63
9X-RAY DIFFRACTION9( CHAIN H AND RESID 64:70 )H64 - 70
10X-RAY DIFFRACTION10( CHAIN I AND RESID 2:21 )I2 - 21
11X-RAY DIFFRACTION11( CHAIN I AND RESID 22:124 )I22 - 124
12X-RAY DIFFRACTION12( CHAIN I AND RESID 125:159 )I125 - 159
13X-RAY DIFFRACTION13( CHAIN I AND RESID 160:178 )I160 - 178
14X-RAY DIFFRACTION14( CHAIN J AND RESID 1:6 )J1 - 6
15X-RAY DIFFRACTION15( CHAIN J AND RESID 7:20 )J7 - 20
16X-RAY DIFFRACTION16( CHAIN J AND RESID 21:34 )J21 - 34
17X-RAY DIFFRACTION17( CHAIN J AND RESID 35:67 )J35 - 67
18X-RAY DIFFRACTION18( CHAIN J AND RESID 68:78 )J68 - 78
19X-RAY DIFFRACTION19( CHAIN K AND RESID 15:34 )K15 - 34
20X-RAY DIFFRACTION20( CHAIN K AND RESID 35:100 )K35 - 100
21X-RAY DIFFRACTION21( CHAIN K AND RESID 101:124 )K101 - 124
22X-RAY DIFFRACTION22( CHAIN K AND RESID 125:159 )K125 - 159
23X-RAY DIFFRACTION23( CHAIN K AND RESID 160:178 )K160 - 178
24X-RAY DIFFRACTION24( CHAIN L AND RESID 1:25 )L1 - 25
25X-RAY DIFFRACTION25( CHAIN L AND RESID 26:48 )L26 - 48
26X-RAY DIFFRACTION26( CHAIN L AND RESID 49:70 )L49 - 70
27X-RAY DIFFRACTION27( CHAIN M AND RESID 2:21 )M2 - 21
28X-RAY DIFFRACTION28( CHAIN M AND RESID 22:159 )M22 - 159
29X-RAY DIFFRACTION29( CHAIN M AND RESID 160:178 )M160 - 178
30X-RAY DIFFRACTION30( CHAIN N AND RESID 2:6 )N2 - 6
31X-RAY DIFFRACTION31( CHAIN N AND RESID 7:20 )N7 - 20
32X-RAY DIFFRACTION32( CHAIN N AND RESID 21:34 )N21 - 34
33X-RAY DIFFRACTION33( CHAIN N AND RESID 35:47 )N35 - 47
34X-RAY DIFFRACTION34( CHAIN N AND RESID 48:78 )N48 - 78
35X-RAY DIFFRACTION35( CHAIN O AND RESID 15:21 )O15 - 21
36X-RAY DIFFRACTION36( CHAIN O AND RESID 22:76 )O22 - 76
37X-RAY DIFFRACTION37( CHAIN O AND RESID 77:100 )O77 - 100
38X-RAY DIFFRACTION38( CHAIN O AND RESID 101:113 )O101 - 113
39X-RAY DIFFRACTION39( CHAIN O AND RESID 114:143 )O114 - 143
40X-RAY DIFFRACTION40( CHAIN O AND RESID 144:151 )O144 - 151
41X-RAY DIFFRACTION41( CHAIN O AND RESID 152:178 )O152 - 178
42X-RAY DIFFRACTION42( CHAIN P AND RESID 1:30 )P1 - 30
43X-RAY DIFFRACTION43( CHAIN P AND RESID 31:48 )P31 - 48
44X-RAY DIFFRACTION44( CHAIN P AND RESID 49:70 )P49 - 70
45X-RAY DIFFRACTION45( CHAIN A AND RESID 2:21 )A2 - 21
46X-RAY DIFFRACTION46( CHAIN A AND RESID 22:100 )A22 - 100
47X-RAY DIFFRACTION47( CHAIN A AND RESID 101:124 )A101 - 124
48X-RAY DIFFRACTION48( CHAIN A AND RESID 125:178 )A125 - 178
49X-RAY DIFFRACTION49( CHAIN B AND RESID 1:6 )B1 - 6
50X-RAY DIFFRACTION50( CHAIN B AND RESID 7:20 )B7 - 20
51X-RAY DIFFRACTION51( CHAIN B AND RESID 21:34 )B21 - 34
52X-RAY DIFFRACTION52( CHAIN B AND RESID 35:47 )B35 - 47
53X-RAY DIFFRACTION53( CHAIN B AND RESID 48:78 )B48 - 78
54X-RAY DIFFRACTION54( CHAIN C AND RESID 15:21 )C15 - 21
55X-RAY DIFFRACTION55( CHAIN C AND RESID 22:34 )C22 - 34
56X-RAY DIFFRACTION56( CHAIN C AND RESID 35:76 )C35 - 76
57X-RAY DIFFRACTION57( CHAIN C AND RESID 77:100 )C77 - 100
58X-RAY DIFFRACTION58( CHAIN C AND RESID 101:113 )C101 - 113
59X-RAY DIFFRACTION59( CHAIN C AND RESID 114:143 )C114 - 143
60X-RAY DIFFRACTION60( CHAIN C AND RESID 144:151 )C144 - 151
61X-RAY DIFFRACTION61( CHAIN C AND RESID 152:159 )C152 - 159
62X-RAY DIFFRACTION62( CHAIN C AND RESID 160:178 )C160 - 178
63X-RAY DIFFRACTION63( CHAIN D AND RESID 1:15 )D1 - 15
64X-RAY DIFFRACTION64( CHAIN D AND RESID 16:25 )D16 - 25
65X-RAY DIFFRACTION65( CHAIN D AND RESID 26:30 )D26 - 30
66X-RAY DIFFRACTION66( CHAIN D AND RESID 31:48 )D31 - 48
67X-RAY DIFFRACTION67( CHAIN D AND RESID 49:70 )D49 - 70
68X-RAY DIFFRACTION68( CHAIN E AND RESID 2:21 )E2 - 21
69X-RAY DIFFRACTION69( CHAIN E AND RESID 22:76 )E22 - 76
70X-RAY DIFFRACTION70( CHAIN E AND RESID 77:100 )E77 - 100
71X-RAY DIFFRACTION71( CHAIN E AND RESID 101:124 )E101 - 124
72X-RAY DIFFRACTION72( CHAIN E AND RESID 125:148 )E125 - 148
73X-RAY DIFFRACTION73( CHAIN E AND RESID 149:159 )E149 - 159
74X-RAY DIFFRACTION74( CHAIN E AND RESID 160:178 )E160 - 178
75X-RAY DIFFRACTION75( CHAIN F AND RESID 1:6 )F1 - 6
76X-RAY DIFFRACTION76( CHAIN F AND RESID 7:20 )F7 - 20
77X-RAY DIFFRACTION77( CHAIN F AND RESID 21:25 )F21 - 25
78X-RAY DIFFRACTION78( CHAIN F AND RESID 26:34 )F26 - 34
79X-RAY DIFFRACTION79( CHAIN F AND RESID 35:47 )F35 - 47
80X-RAY DIFFRACTION80( CHAIN F AND RESID 48:78 )F48 - 78
81X-RAY DIFFRACTION81( CHAIN G AND RESID 15:21 )G15 - 21
82X-RAY DIFFRACTION82( CHAIN G AND RESID 22:76 )G22 - 76
83X-RAY DIFFRACTION83( CHAIN G AND RESID 77:100 )G77 - 100
84X-RAY DIFFRACTION84( CHAIN G AND RESID 101:124 )G101 - 124

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