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- PDB-9g6i: Crystal structure of S. epidermidis ClpP in complex with bortezom... -

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Basic information

Entry
Database: PDB / ID: 9g6i
TitleCrystal structure of S. epidermidis ClpP in complex with bortezomib - cocrystallization
ComponentsATP-dependent Clp protease proteolytic subunit
KeywordsHYDROLASE / Peptidase / ClpP / Proteolysis / Antibiotics
Function / homology
Function and homology information


endopeptidase Clp / endopeptidase Clp complex / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / ATPase binding / serine-type endopeptidase activity / identical protein binding / cytoplasm
Similarity search - Function
ClpP, Ser active site / Endopeptidase Clp serine active site. / ClpP, histidine active site / Endopeptidase Clp histidine active site. / ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / ClpP/crotonase-like domain superfamily
Similarity search - Domain/homology
ACETATE ION / Chem-BO2 / ATP-dependent Clp protease proteolytic subunit
Similarity search - Component
Biological speciesStaphylococcus epidermidis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.74 Å
AuthorsAlves Franca, B. / Rohde, H. / Betzel, C.
Funding support Germany, 3items
OrganizationGrant numberCountry
German Research Foundation (DFG)3907159 Germany
German Federal Ministry for Education and Research05K19GU4 Germany
German Federal Ministry for Education and Research05K20GUB Germany
Citation
Journal: Sci Rep / Year: 2024
Title: Molecular insights into the dynamic modulation of bacterial ClpP function and oligomerization by peptidomimetic boronate compounds.
Authors: Alves Franca, B. / Falke, S. / Rohde, H. / Betzel, C.
#1: Journal: Acta Crystallogr D Struct Biol / Year: 2019
Title: Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty ...Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty / Robert D Oeffner / Billy K Poon / Michael G Prisant / Randy J Read / Jane S Richardson / David C Richardson / Massimo D Sammito / Oleg V Sobolev / Duncan H Stockwell / Thomas C Terwilliger / Alexandre G Urzhumtsev / Lizbeth L Videau / Christopher J Williams / Paul D Adams /
Abstract: Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological ...Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.
History
DepositionJul 18, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 30, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP-dependent Clp protease proteolytic subunit
B: ATP-dependent Clp protease proteolytic subunit
C: ATP-dependent Clp protease proteolytic subunit
D: ATP-dependent Clp protease proteolytic subunit
E: ATP-dependent Clp protease proteolytic subunit
F: ATP-dependent Clp protease proteolytic subunit
G: ATP-dependent Clp protease proteolytic subunit
H: ATP-dependent Clp protease proteolytic subunit
I: ATP-dependent Clp protease proteolytic subunit
J: ATP-dependent Clp protease proteolytic subunit
K: ATP-dependent Clp protease proteolytic subunit
L: ATP-dependent Clp protease proteolytic subunit
M: ATP-dependent Clp protease proteolytic subunit
N: ATP-dependent Clp protease proteolytic subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)315,69042
Polymers309,48414
Non-polymers6,20628
Water31,4541746
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: SAXS, native gel electrophoresis
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)95.340, 124.000, 127.840
Angle α, β, γ (deg.)90.000, 91.160, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 4 through 5 or (resid 6...
d_2ens_1(chain "B" and (resid 4 through 5 or (resid 6...
d_3ens_1(chain "C" and (resid 4 through 5 or (resid 6...
d_4ens_1(chain "D" and (resid 4 through 5 or (resid 6...
d_5ens_1(chain "E" and (resid 4 through 5 or (resid 6...
d_6ens_1(chain "F" and (resid 4 through 5 or (resid 6...
d_7ens_1(chain "G" and (resid 4 through 5 or (resid 6...
d_8ens_1(chain "H" and (resid 4 through 5 or (resid 6...
d_9ens_1(chain "I" and (resid 4 through 25 or (resid 26...
d_10ens_1(chain "J" and (resid 4 through 5 or (resid 6...
d_11ens_1(chain "K" and (resid 4 through 5 or (resid 6...
d_12ens_1(chain "L" and (resid 4 through 5 or (resid 6...
d_13ens_1(chain "M" and (resid 4 through 5 or (resid 6...
d_14ens_1(chain "N" and (resid 4 through 5 or (resid 6...

NCS domain segments:

Ens-ID: ens_1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ILEILETHRTHRAA4 - 64 - 6
d_12TYRTYRALAALAAA18 - 4118 - 41
d_13SERSERGLYGLYAA43 - 9443 - 94
d_14ALAALAPROPROAA96 - 19296 - 192
d_15ACTACTACTACTAO201
d_16BO2BO2BO2BO2AP202
d_21ILEILEALAALABB4 - 414 - 41
d_22SERSERGLYGLYBB43 - 9443 - 94
d_23ALAALAPROPROBB96 - 19296 - 192
d_24ACTACTACTACTBQ201
d_25BO2BO2BO2BO2BR202
d_31ILEILETHRTHRCC4 - 64 - 6
d_32TYRTYRALAALACC18 - 4118 - 41
d_33SERSERGLYGLYCC43 - 9443 - 94
d_34ALAALAPROPROCC96 - 19296 - 192
d_35ACTACTACTACTCS201
d_36BO2BO2BO2BO2CT202
d_41ILEILETHRTHRDD4 - 64 - 6
d_42TYRTYRALAALADD18 - 4118 - 41
d_43SERSERGLYGLYDD43 - 9443 - 94
d_44ALAALAPROPRODD96 - 19296 - 192
d_45ACTACTACTACTDU201
d_46BO2BO2BO2BO2DV202
d_51ILEILETHRTHREE4 - 64 - 6
d_52TYRTYRALAALAEE18 - 4118 - 41
d_53SERSERGLYGLYEE43 - 9443 - 94
d_54ALAALAPROPROEE96 - 19296 - 192
d_55ACTACTACTACTEW201
d_56BO2BO2BO2BO2EX202
d_61ILEILETHRTHRFF4 - 64 - 6
d_62TYRTYRALAALAFF18 - 4118 - 41
d_63SERSERGLYGLYFF43 - 9443 - 94
d_64ALAALAPROPROFF96 - 19296 - 192
d_65ACTACTACTACTFY201
d_66BO2BO2BO2BO2FZ202
d_71ILEILETHRTHRGG4 - 64 - 6
d_72TYRTYRALAALAGG18 - 4118 - 41
d_73SERSERGLYGLYGG43 - 9443 - 94
d_74ALAALAPROPROGG96 - 19296 - 192
d_75ACTACTACTACTGAA201
d_76BO2BO2BO2BO2GBA202
d_81ILEILETHRTHRHH4 - 64 - 6
d_82TYRTYRALAALAHH18 - 4118 - 41
d_83SERSERGLYGLYHH43 - 9443 - 94
d_84ALAALAPROPROHH96 - 19296 - 192
d_85ACTACTACTACTHCA201
d_86BO2BO2BO2BO2HDA202
d_91ILEILEALAALAII4 - 414 - 41
d_92SERSERGLYGLYII43 - 9443 - 94
d_93ALAALAPROPROII96 - 19296 - 192
d_94ACTACTACTACTIEA201
d_95BO2BO2BO2BO2IFA202
d_101ILEILETHRTHRJJ4 - 64 - 6
d_102TYRTYRALAALAJJ18 - 4118 - 41
d_103SERSERGLYGLYJJ43 - 9443 - 94
d_104ALAALAPROPROJJ96 - 19296 - 192
d_105ACTACTACTACTJGA201
d_106BO2BO2BO2BO2JHA202
d_111ILEILETHRTHRKK4 - 64 - 6
d_112TYRTYRALAALAKK18 - 4118 - 41
d_113SERSERGLYGLYKK43 - 9443 - 94
d_114ALAALAPROPROKK96 - 19296 - 192
d_115ACTACTACTACTKIA201
d_116BO2BO2BO2BO2KJA202
d_121ILEILETHRTHRLL4 - 64 - 6
d_122TYRTYRALAALALL18 - 4118 - 41
d_123SERSERGLYGLYLL43 - 9443 - 94
d_124ALAALAPROPROLL96 - 19296 - 192
d_125ACTACTACTACTLKA201
d_126BO2BO2BO2BO2LLA202
d_131ILEILETHRTHRMM4 - 64 - 6
d_132TYRTYRALAALAMM18 - 4118 - 41
d_133SERSERGLYGLYMM43 - 9443 - 94
d_134ALAALAPROPROMM96 - 19296 - 192
d_135ACTACTACTACTMMA201
d_136BO2BO2BO2BO2MNA202
d_141ILEILETHRTHRNN4 - 64 - 6
d_142TYRTYRALAALANN18 - 4118 - 41
d_143SERSERGLYGLYNN43 - 9443 - 94
d_144ALAALAPROPRONN96 - 19296 - 192
d_145ACTACTACTACTNOA201
d_146BO2BO2BO2BO2NPA202

NCS oper:
IDCodeMatrixVector
1given(0.616843168222, 0.538801411632, 0.573757391796), (-0.520858303348, 0.825952443697, -0.215659890995), (-0.590094173544, -0.165817971204, 0.790122311275)3.0406035459, 15.390767368, 17.2341139318
2given(-0.225745218907, 0.684539524969, 0.693141208482), (-0.617297393637, 0.449919849843, -0.64538055171), (-0.753646484732, -0.573565835343, 0.320997209612)23.0928921748, 23.0106003709, 26.7951058828
3given(-0.89841522694, 0.346533084097, 0.269749701815), (-0.232424727579, 0.145953318104, -0.96160094371), (-0.372597404732, -0.926613431028, -0.0505838257385)45.2452836357, 16.930880646, 21.4460645891
4given(-0.895476466334, -0.232669839563, -0.379455720737), (0.352358247549, 0.150337372326, -0.923711177731), (0.271966107495, -0.960865974129, -0.0526404420024)52.7025107456, 1.79534301186, 5.22618520609
5given(-0.213435580234, -0.613608642886, -0.760216868049), (0.688071939273, 0.457993074547, -0.562849313806), (0.693543264314, -0.643215964543, 0.324454871256)39.8275680905, -10.9205730632, -9.72294186712
6given(0.628678994725, -0.50537880661, -0.591062588413), (0.528379290573, 0.835260248205, -0.152169783671), (0.570594467976, -0.216639284524, 0.792142268482)16.4722699326, -11.6812090203, -12.073895363
7given(0.996428268936, -0.0748319307387, 0.0391265511662), (-0.0746484602598, -0.997191062229, -0.00613129599642), (0.0394754638361, 0.00318865985622, -0.999215452344)-2.90197742568, -43.0105713147, 62.857053528
8given(0.631927016447, 0.469372338896, 0.6167315894), (0.47444320144, -0.863507360316, 0.171051709396), (0.612839207697, 0.184511913327, -0.768364145018)-0.244174036535, -58.6538320881, 45.6456089396
9given(-0.198047661927, 0.629558956615, 0.751287324365), (0.635791086245, -0.500848442482, 0.587299354942), (0.746020655383, 0.593975048137, -0.301076109868)19.4793694498, -67.8643344719, 36.8415071607
10given(-0.88994169826, 0.300598443151, 0.342993221032), (0.302288713501, -0.174357068684, 0.937134540122), (0.341504476381, 0.937678083659, 0.064300109148)41.6844035036, -63.6855146345, 42.8353243506
11given(-0.909443964383, -0.282364602448, -0.305257116102), (-0.278470305913, -0.131615685602, 0.951384044447), (-0.308813802106, 0.950235519536, 0.0410669336656)49.6083843619, -49.1353199544, 59.3854423382
12given(-0.23846851603, -0.675714532019, -0.697526084158), (-0.667473440212, -0.407675105743, 0.623121348349), (-0.705416170408, 0.614174958279, -0.353803825799)37.1627391227, -35.4486732629, 73.8330712014
13given(0.599915587736, -0.581842929483, -0.549144874329), (-0.582662552639, -0.788101401094, 0.198495670851), (-0.54827514748, 0.200885507204, -0.81181240176)13.9159194172, -32.7009551899, 75.3988054949

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Components

#1: Protein
ATP-dependent Clp protease proteolytic subunit / Endopeptidase Clp


Mass: 22106.025 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus epidermidis (bacteria)
Gene: clpP, E1M97_03460, E1M98_06460, E1N00_07180, E1N03_05195, E1N04_00635, E1N05_04945, E1N06_06240, E1N09_07235, E1N11_03825, E1N12_01760, E1N13_04220, FHG76_01330, FHQ17_10195, H3963_07430, I3V53_07130
Production host: Escherichia coli (E. coli) / References: UniProt: A0A0N1MQL5, endopeptidase Clp
#2: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C2H3O2
#3: Chemical
ChemComp-BO2 / N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE / BORTEZOMIB


Mass: 384.237 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C19H25BN4O4 / Comment: medication*YM
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1746 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.44 Å3/Da / Density % sol: 49.62 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 0.5 M NaOAc (pH 4.5), 30 - 40% (v/v) MPD, and 30 - 40 mM CaCl2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.0332 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Sep 13, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 1.74→44.96 Å / Num. obs: 300453 / % possible obs: 98.98 % / Redundancy: 6.9 % / Biso Wilson estimate: 27.12 Å2 / CC1/2: 1 / Net I/σ(I): 11.89
Reflection shellResolution: 1.74→1.8 Å / Num. unique obs: 29956 / CC1/2: 0.66

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Processing

Software
NameVersionClassificationNB
PHENIX1.21_5207refinement
pointlessdata scaling
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.74→44.96 Å / SU ML: 0.1911 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 21.0835
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2072 3156 1.05 %
Rwork0.1776 297365 -
obs0.1779 29952 98.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 31.82 Å2
Refinement stepCycle: LAST / Resolution: 1.74→44.96 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19244 0 448 1746 21438
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009720025
X-RAY DIFFRACTIONf_angle_d1.061627044
X-RAY DIFFRACTIONf_chiral_restr0.06473118
X-RAY DIFFRACTIONf_plane_restr0.00883528
X-RAY DIFFRACTIONf_dihedral_angle_d18.04997560
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.462666544557
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.509490697009
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS0.420942361629
ens_1d_5AAX-RAY DIFFRACTIONTorsion NCS0.507366344871
ens_1d_6AAX-RAY DIFFRACTIONTorsion NCS0.528429605259
ens_1d_7AAX-RAY DIFFRACTIONTorsion NCS0.521891530326
ens_1d_8AAX-RAY DIFFRACTIONTorsion NCS0.449825949459
ens_1d_9AAX-RAY DIFFRACTIONTorsion NCS0.549945872135
ens_1d_10AAX-RAY DIFFRACTIONTorsion NCS0.551520984084
ens_1d_11AAX-RAY DIFFRACTIONTorsion NCS0.516746422242
ens_1d_12AAX-RAY DIFFRACTIONTorsion NCS0.532385413407
ens_1d_13AAX-RAY DIFFRACTIONTorsion NCS0.505805767759
ens_1d_14AAX-RAY DIFFRACTIONTorsion NCS0.488482157721
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.74-1.770.28991340.290212641X-RAY DIFFRACTION96.97
1.77-1.790.30931370.268712903X-RAY DIFFRACTION99.13
1.79-1.820.27931370.249312895X-RAY DIFFRACTION99.12
1.82-1.850.27011370.230412924X-RAY DIFFRACTION99.07
1.85-1.890.27961360.214512862X-RAY DIFFRACTION99.09
1.89-1.920.24891380.208512951X-RAY DIFFRACTION99.17
1.92-1.960.22831370.206212973X-RAY DIFFRACTION99.18
1.96-2.010.22821380.207612933X-RAY DIFFRACTION99.17
2.01-2.050.21511370.186512941X-RAY DIFFRACTION99.15
2.05-2.10.21611370.180912882X-RAY DIFFRACTION98.8
2.1-2.160.23011340.169712686X-RAY DIFFRACTION97.11
2.16-2.220.18271370.170212915X-RAY DIFFRACTION99.07
2.22-2.30.22441380.171112956X-RAY DIFFRACTION99.32
2.3-2.380.22141370.172712961X-RAY DIFFRACTION99.25
2.38-2.470.20261380.180712967X-RAY DIFFRACTION99.16
2.47-2.590.221370.178212933X-RAY DIFFRACTION99.16
2.59-2.720.22011380.181312999X-RAY DIFFRACTION99.3
2.72-2.890.20471380.183712980X-RAY DIFFRACTION99.13
2.89-3.120.22821350.18712745X-RAY DIFFRACTION97.45
3.12-3.430.1971390.179513097X-RAY DIFFRACTION99.81
3.43-3.930.17941390.161413088X-RAY DIFFRACTION99.77
3.93-4.940.2041390.146513061X-RAY DIFFRACTION99.23
4.94-44.960.1691390.174813072X-RAY DIFFRACTION98.18
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.1818933379170.0616350540032-0.1577665101210.08133954813150.02323783807220.1349022652910.1211200848080.03473525669110.232482932030.302501139424-0.131379196012-0.0143024695447-0.155643573030.215803317562-0.0001623511205370.354819775949-0.0142632642053-0.0004374488288740.3449191545380.02993288719940.29547139714813.9281537257-1.46580577113-2.40375163384
20.5058148191920.466170827039-0.2473634112451.175472149250.2798097469060.9089210264410.003419176960790.01792643204240.0438111339076-0.0703868187699-0.08833951004560.0499577675698-0.03808398201870.0623490407985.22994866758E-50.1803257335170.0278587671885-0.04390619484090.266497519430.02339114123460.261355798058-1.63383156738-7.883088574764.1399725828
30.481715056270.04569025982960.02501841427510.327328330170.1039956826630.4551925929270.0209898333837-0.06246468926620.00225853865309-0.0180970401190.01065198445090.1947300646390.124965559234-0.263808856412.0037317322E-60.202882022150.003706574457690.01148548375150.316952819481-0.002506684473590.325361521261-10.4193171266-16.89999260422.2865759322
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500.3234985686490.275358815496-0.1833063028620.207992401854-0.2196071558710.348400051133-0.0531387746237-0.05437842923060.08271404192930.06838557126410.00611879980684-0.230804761734-0.1655319195720.4084182301980.000349385282130.228401499895-0.0385877878659-0.03026236416240.3474774277660.001088922561510.31420602645365.1016500287-36.08088215739.2636717625
510.2440986584270.10136161624-0.0980230478530.383721330611-0.2653874558180.2867025991020.1705342749250.12630640146-0.631973977020.291442038782-0.0152850605029-0.1541371754630.2601231004890.3108052203670.005368559765120.2440264284950.0395830625371-0.05214248061930.295786633166-0.04081982969510.38991432239761.9130700951-51.901626107243.8715986548
520.0362016118526-0.117804326405-0.08736491625810.1675475220270.1657530517540.1180839559650.06013230101510.137257502681-0.1126999317660.177412414171-0.2082175159230.02787785751360.649948185213-0.285709475413-0.001655200225240.3347228935140.02633206834790.02773553493930.3251872855440.02247412882370.3041557367136.7032145052-45.421844691263.9366116341
530.0629757396164-0.102089196712-0.1136530923630.06168834672550.01096100547850.0945124330507-0.1740257431040.124260759861-0.160223772409-0.1961846757950.1646165956250.1237450538740.0732217065683-0.002500788781140.0003015853043180.332547269666-0.0196453825543-0.05441111675780.2889016922840.04659867227090.22755586109537.7583048735-32.337410331864.0087604021
540.4715530968630.3790356417990.1154118021680.2752480596260.1336402880610.1024260619920.0553308662774-0.107377387422-0.0891847445217-0.01656981982880.1857912152190.3904406841450.198538481134-0.3217093373610.002993902747780.3007838004870.04483556918930.02019274143860.2812625275430.06764259762530.25099253869930.642539802-32.500172643469.848230725
550.75000960471-0.2656639245030.04608044662090.737465788053-0.2338933149570.106785790322-0.051952388133-0.0705112843868-0.08884355333720.135790630230.0284723402052-0.00236616872792-0.003903074239580.022628320618-1.75043991536E-50.2822786816420.0502562295381-0.009888914659490.2323790779250.02632841165290.20591611157740.5118229017-27.207690769869.4830192622
560.1952261150880.1660867364020.1086602777930.524947298675-0.00778309916238-0.0797651834201-0.0267658570053-0.0696647533170.06186598217550.001161948426330.0667356036577-0.1455163710850.00139131983891-0.07112003681580.0001393232025940.2886122132120.0252526474941-0.02257264072670.2371571463080.01492813966740.21023889645344.5355812032-19.45430432662.2634783243
570.3793167528210.3311176862320.02964800612060.6343052723180.07451628753260.0541635752282-0.110247973287-0.1786365388340.07959736846930.3593028234590.0814983355529-0.0599243643395-0.00694649175694-0.195182462223-0.000331849038160.3514458077310.0344462294635-0.02212327906150.254969473097-0.0004986359842120.20764783593736.0380857938-7.6126471895765.3357436482
580.267923644084-0.211777127448-0.1431171289480.175462890227-0.05692035056480.173332723157-0.0719464613873-0.02420185599370.3154368432470.28923907015-0.116184900334-0.484824867402-0.3630080917550.261595682884-0.01061928373590.373289242328-0.0191378947932-0.1170145086380.2823948162980.02093603636510.29506051673352.0589915982-13.100678860163.9164557411
590.0266002328898-0.02957887367610.01980892349830.03901639532790.02729718898250.173227352705-0.03708629875480.2640245201730.1058199994170.02918258101730.0993104793761-0.4429993657430.2114703218450.366377318995-0.001050796525360.3407164309240.0468938551915-0.06933304102380.32030646324-0.008863487914850.2707510077355.6519853265-28.499152750669.2292204966
600.176984886294-0.1142668819170.09498786296040.1293873835230.0058611903290.0720845362757-0.07191765899610.139011468886-0.2751960224320.05715819684130.06506757582720.3197239548310.178730783068-0.05545453681150.0004469509097510.3774257876270.02049086333290.01840180491750.3395035829840.05565870187860.38141740620324.7427440455-40.572390204269.3842549897
610.832942077094-0.2143458574560.1081895753261.289712343180.1010672439160.325241434653-0.100755073551-0.16691770964-0.06059798163220.1124056958060.02476779995650.02705420099140.0838925903451-0.0602968719013-0.002657695361260.3325858687010.07076495917940.0825107078760.3333003041320.08670034326580.23233914353415.2364588864-24.747918817371.3905883759
620.74762201916-0.3753142072880.1008554431990.6952167407230.09572270741730.362553906951-0.18774593692-0.136120126240.01386307375120.08595187866280.04343238000040.283710733046-0.0963700121182-0.112303148044-0.03244544749630.2479207744040.04377206159410.06618813176880.3144515354020.02883342275150.296496380285.2125658422-8.8511103999859.6846440949
630.7155077978240.6391003408490.0008733512176180.6016179214220.1603341262320.317868377194-0.0624314011927-0.1472692333910.1688106639520.2517015065680.035894563031-0.0137165435198-0.08001970822510.0748270385961-0.0006547683755520.3738441311170.11542276360.04205874970610.3646625964010.02954190735740.24363042191219.67340564-7.7673076488273.5016107826
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 4 through 27 )AA4 - 271 - 15
22chain 'A' and (resid 28 through 122 )AA28 - 12216 - 110
33chain 'A' and (resid 123 through 158 )AA123 - 158111 - 146
44chain 'A' and (resid 159 through 192 )AA159 - 192147 - 180
55chain 'B' and (resid 4 through 27 )BD4 - 271 - 13
66chain 'B' and (resid 28 through 122 )BD28 - 12214 - 108
77chain 'B' and (resid 123 through 158 )BD123 - 158109 - 144
88chain 'B' and (resid 159 through 192 )BD159 - 192145 - 178
99chain 'C' and (resid 4 through 27 )CG4 - 271 - 15
1010chain 'C' and (resid 28 through 122 )CG28 - 12216 - 110
1111chain 'C' and (resid 123 through 158 )CG123 - 158111 - 146
1212chain 'C' and (resid 159 through 193 )CG159 - 193147 - 181
1313chain 'D' and (resid 4 through 27 )DJ4 - 271 - 14
1414chain 'D' and (resid 28 through 122 )DJ28 - 12215 - 109
1515chain 'D' and (resid 123 through 158 )DJ123 - 158110 - 145
1616chain 'D' and (resid 159 through 192 )DJ159 - 192146 - 179
1717chain 'E' and (resid 4 through 27 )EM4 - 271 - 14
1818chain 'E' and (resid 28 through 122 )EM28 - 12215 - 109
1919chain 'E' and (resid 123 through 158 )EM123 - 158110 - 145
2020chain 'E' and (resid 159 through 193 )EM159 - 193146 - 180
2121chain 'F' and (resid 4 through 27 )FP4 - 271 - 14
2222chain 'F' and (resid 28 through 122 )FP28 - 12215 - 109
2323chain 'F' and (resid 123 through 158 )FP123 - 158110 - 145
2424chain 'F' and (resid 159 through 192 )FP159 - 192146 - 179
2525chain 'G' and (resid 4 through 27 )GS4 - 271 - 16
2626chain 'G' and (resid 28 through 122 )GS28 - 12217 - 111
2727chain 'G' and (resid 123 through 158 )GS123 - 158112 - 147
2828chain 'G' and (resid 159 through 193 )GS159 - 193148 - 182
2929chain 'H' and (resid 4 through 27 )HV4 - 271 - 16
3030chain 'H' and (resid 28 through 122 )HV28 - 12217 - 111
3131chain 'H' and (resid 123 through 158 )HV123 - 158112 - 147
3232chain 'H' and (resid 159 through 192 )HV159 - 192148 - 181
3333chain 'I' and (resid 4 through 27 )IY4 - 271 - 13
3434chain 'I' and (resid 28 through 122 )IY28 - 12214 - 108
3535chain 'I' and (resid 123 through 158 )IY123 - 158109 - 144
3636chain 'I' and (resid 159 through 192 )IY159 - 192145 - 178
3737chain 'J' and (resid 4 through 27 )JAB4 - 271 - 16
3838chain 'J' and (resid 28 through 122 )JAB28 - 12217 - 111
3939chain 'J' and (resid 123 through 158 )JAB123 - 158112 - 147
4040chain 'J' and (resid 159 through 193 )JAB159 - 193148 - 182
4141chain 'K' and (resid 4 through 27 )KK4 - 271 - 16
4242chain 'K' and (resid 28 through 122 )KK28 - 12217 - 111
4343chain 'K' and (resid 123 through 158 )KK123 - 158112 - 147
4444chain 'K' and (resid 159 through 192 )KK159 - 192148 - 181
4545chain 'L' and (resid 4 through 27 )LL4 - 271 - 14
4646chain 'L' and (resid 28 through 54 )LL28 - 5415 - 41
4747chain 'L' and (resid 55 through 106 )LL55 - 10642 - 93
4848chain 'L' and (resid 107 through 132 )LL107 - 13294 - 119
4949chain 'L' and (resid 133 through 158 )LL133 - 158120 - 145
5050chain 'L' and (resid 159 through 183 )LL159 - 183146 - 170
5151chain 'L' and (resid 184 through 192 )LL184 - 192171 - 179
5252chain 'M' and (resid 4 through 27 )MM4 - 271 - 14
5353chain 'M' and (resid 28 through 37 )MM28 - 3715 - 24
5454chain 'M' and (resid 38 through 54 )MM38 - 5425 - 41
5555chain 'M' and (resid 55 through 106 )MM55 - 10642 - 93
5656chain 'M' and (resid 107 through 132 )MM107 - 13294 - 119
5757chain 'M' and (resid 133 through 158 )MM133 - 158120 - 145
5858chain 'M' and (resid 159 through 183 )MM159 - 183146 - 170
5959chain 'M' Nd (resid 184 through 192 )MM184 - 192171 - 179
6060chain 'N' and (resid 4 through 27 )NN4 - 271 - 16
6161chain 'N' and (resid 28 through 122 )NN28 - 12217 - 111
6262chain 'N' and (resid 123 through 158 )NN123 - 158112 - 147
6363chain 'N' and (resid 159 through 192 )NN159 - 192148 - 181

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