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- PDB-7qij: Complex of the Yersinia enterocolitica Type III secretion export ... -

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Basic information

Entry
Database: PDB / ID: 7qij
TitleComplex of the Yersinia enterocolitica Type III secretion export gate YscV with substrate:chaperone complex YscX:YscY
Components
  • Chaperone protein YscY
  • Low calcium response locus protein D
  • Yop proteins translocation protein X
KeywordsPROTEIN TRANSPORT / Type III Secretion System / T3SS / SctV / SctXY
Function / homology
Function and homology information


protein secretion / membrane => GO:0016020 / extracellular region / plasma membrane / cytoplasm
Similarity search - Function
Type III secretion system YscX / Type III secretion system chaperone, YscY / Type III secretion system YscX (type_III_YscX) / Type III secretion protein HrcV / FHIPEP, domain 1 / FHIPEP conserved site / Bacterial export FHIPEP family signature. / Type III secretion system FHIPEP / FHIPEP, domain 3 / FHIPEP, domain 4 ...Type III secretion system YscX / Type III secretion system chaperone, YscY / Type III secretion system YscX (type_III_YscX) / Type III secretion protein HrcV / FHIPEP, domain 1 / FHIPEP conserved site / Bacterial export FHIPEP family signature. / Type III secretion system FHIPEP / FHIPEP, domain 3 / FHIPEP, domain 4 / FHIPEP family / Tetratricopeptide-like helical domain superfamily
Similarity search - Domain/homology
Chaperone protein YscY / Yop proteins translocation protein X / Low calcium response locus protein D
Similarity search - Component
Biological speciesYersinia enterocolitica (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 4.1 Å
AuthorsGilzer, D. / Niemann, H.H.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Nat Commun / Year: 2022
Title: Direct interaction of a chaperone-bound type III secretion substrate with the export gate.
Authors: Gilzer, D. / Schreiner, M. / Niemann, H.H.
History
DepositionDec 15, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 1, 2022Provider: repository / Type: Initial release
Revision 1.1Jun 15, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Jan 31, 2024Group: 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
AA: Low calcium response locus protein D
BA: Low calcium response locus protein D
CA: Low calcium response locus protein D
DA: Low calcium response locus protein D
EA: Low calcium response locus protein D
FA: Low calcium response locus protein D
GA: Low calcium response locus protein D
HA: Low calcium response locus protein D
IA: Low calcium response locus protein D
JA: Low calcium response locus protein D
KA: Low calcium response locus protein D
LA: Low calcium response locus protein D
MA: Low calcium response locus protein D
NA: Low calcium response locus protein D
OA: Low calcium response locus protein D
PA: Low calcium response locus protein D
QA: Low calcium response locus protein D
RA: Low calcium response locus protein D
CB: Yop proteins translocation protein X
CC: Chaperone protein YscY
JB: Yop proteins translocation protein X
JC: Chaperone protein YscY
KB: Yop proteins translocation protein X
KC: Chaperone protein YscY
RB: Yop proteins translocation protein X
RC: Chaperone protein YscY
GB: Yop proteins translocation protein X
GC: Chaperone protein YscY
LB: Yop proteins translocation protein X
LC: Chaperone protein YscY
NB: Yop proteins translocation protein X
NC: Chaperone protein YscY
OB: Yop proteins translocation protein X
OC: Chaperone protein YscY
PB: Yop proteins translocation protein X
PC: Chaperone protein YscY
EB: Yop proteins translocation protein X
EC: Chaperone protein YscY
FB: Yop proteins translocation protein X
FC: Chaperone protein YscY
HB: Yop proteins translocation protein X
HC: Chaperone protein YscY
IB: Yop proteins translocation protein X
IC: Chaperone protein YscY
AB: Yop proteins translocation protein X
AC: Chaperone protein YscY
BB: Yop proteins translocation protein X
BC: Chaperone protein YscY
DB: Yop proteins translocation protein X
DC: Chaperone protein YscY
MB: Yop proteins translocation protein X
MC: Chaperone protein YscY
QB: Yop proteins translocation protein X
QC: Chaperone protein YscY


Theoretical massNumber of molelcules
Total (without water)1,172,84654
Polymers1,172,84654
Non-polymers00
Water0
1
AA: Low calcium response locus protein D
BA: Low calcium response locus protein D
CA: Low calcium response locus protein D
DA: Low calcium response locus protein D
EA: Low calcium response locus protein D
FA: Low calcium response locus protein D
GA: Low calcium response locus protein D
HA: Low calcium response locus protein D
IA: Low calcium response locus protein D
CB: Yop proteins translocation protein X
CC: Chaperone protein YscY
GB: Yop proteins translocation protein X
GC: Chaperone protein YscY
EB: Yop proteins translocation protein X
EC: Chaperone protein YscY
FB: Yop proteins translocation protein X
FC: Chaperone protein YscY
HB: Yop proteins translocation protein X
HC: Chaperone protein YscY
IB: Yop proteins translocation protein X
IC: Chaperone protein YscY
AB: Yop proteins translocation protein X
AC: Chaperone protein YscY
BB: Yop proteins translocation protein X
BC: Chaperone protein YscY
DB: Yop proteins translocation protein X
DC: Chaperone protein YscY


  • defined by author
  • Evidence: gel filtration, Complex confirmed via co-expression, pull-down and gel filtration.
  • 586 kDa, 27 polymers
Theoretical massNumber of molelcules
Total (without water)586,42327
Polymers586,42327
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
JA: Low calcium response locus protein D
KA: Low calcium response locus protein D
LA: Low calcium response locus protein D
MA: Low calcium response locus protein D
NA: Low calcium response locus protein D
OA: Low calcium response locus protein D
PA: Low calcium response locus protein D
QA: Low calcium response locus protein D
RA: Low calcium response locus protein D
JB: Yop proteins translocation protein X
JC: Chaperone protein YscY
KB: Yop proteins translocation protein X
KC: Chaperone protein YscY
RB: Yop proteins translocation protein X
RC: Chaperone protein YscY
LB: Yop proteins translocation protein X
LC: Chaperone protein YscY
NB: Yop proteins translocation protein X
NC: Chaperone protein YscY
OB: Yop proteins translocation protein X
OC: Chaperone protein YscY
PB: Yop proteins translocation protein X
PC: Chaperone protein YscY
MB: Yop proteins translocation protein X
MC: Chaperone protein YscY
QB: Yop proteins translocation protein X
QC: Chaperone protein YscY


  • defined by author
  • 586 kDa, 27 polymers
Theoretical massNumber of molelcules
Total (without water)586,42327
Polymers586,42327
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)143.460, 324.920, 369.380
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "AA" and (resid 361 through 387 or resid 390...
d_2ens_1(chain "BA" and (resid 361 through 387 or resid 390...
d_3ens_1(chain "CA" and (resid 361 through 387 or resid 390...
d_4ens_1(chain "DA" and (resid 361 through 387 or resid 390...
d_5ens_1(chain "EA" and (resid 361 through 418 or resid 424...
d_6ens_1(chain "FA" and (resid 361 through 387 or resid 390...
d_7ens_1(chain "GA" and (resid 361 through 387 or resid 390...
d_8ens_1(chain "HA" and (resid 361 through 387 or resid 390...
d_9ens_1(chain "IA" and (resid 361 through 387 or resid 390...
d_10ens_1(chain "JA" and (resid 361 through 387 or resid 390...
d_11ens_1(chain "KA" and (resid 361 through 387 or resid 390...
d_12ens_1(chain "LA" and (resid 361 through 387 or resid 390...
d_13ens_1(chain "MA" and (resid 361 through 387 or resid 390...
d_14ens_1(chain "NA" and (resid 361 through 387 or resid 390...
d_15ens_1(chain "OA" and (resid 361 through 387 or resid 390...
d_16ens_1(chain "PA" and (resid 361 through 387 or resid 390...
d_17ens_1(chain "QA" and (resid 361 through 387 or resid 390...
d_18ens_1(chain "RA" and (resid 361 through 387 or resid 390...
d_1ens_2(chain "AB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_2ens_2(chain "BB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_3ens_2(chain "CB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_4ens_2(chain "DB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_5ens_2(chain "EB" and (resid 52 through 89 or resid 94 through 122))
d_6ens_2(chain "FB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_7ens_2(chain "GB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_8ens_2(chain "HB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_9ens_2(chain "IB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_10ens_2(chain "JB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_11ens_2(chain "KB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_12ens_2(chain "LB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_13ens_2(chain "MB" and (resid 52 through 62 or resid 75 through 122))
d_14ens_2(chain "NB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_15ens_2(chain "OB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_16ens_2(chain "PB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_17ens_2(chain "QB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_18ens_2(chain "RB" and (resid 52 through 62 or resid 75 through 89 or resid 94 through 122))
d_1ens_3(chain "AC" and (resid 8 through 58 or resid 62...
d_2ens_3(chain "BC" and (resid 8 through 41 or resid 50...
d_3ens_3(chain "CC" and (resid 8 through 41 or resid 50...
d_4ens_3(chain "DC" and (resid 8 through 41 or resid 50...
d_5ens_3(chain "EC" and (resid 8 through 41 or resid 50...
d_6ens_3(chain "FC" and (resid 8 through 41 or resid 50...
d_7ens_3(chain "GC" and (resid 8 through 41 or resid 50...
d_8ens_3(chain "HC" and (resid 8 through 41 or resid 50...
d_9ens_3(chain "IC" and (resid 8 through 41 or resid 50 through 58 or resid 62 through 107))
d_10ens_3(chain "JC" and (resid 8 through 41 or resid 50...
d_11ens_3(chain "LC" and (resid 8 through 41 or resid 50...
d_12ens_3(chain "MC" and (resid 8 through 41 or resid 50...
d_13ens_3(chain "NC" and (resid 8 through 41 or resid 50...
d_14ens_3(chain "OC" and (resid 8 through 41 or resid 50...
d_15ens_3(chain "PC" and (resid 8 through 41 or resid 50...
d_16ens_3(chain "QC" and (resid 8 through 41 or resid 50...
d_17ens_3(chain "RC" and (resid 8 through 41 or resid 50...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1LEUALAA3 - 29
d_12ens_1LEUGLUA32 - 60
d_13ens_1GLUARGA66 - 78
d_14ens_1LEULEUA89
d_15ens_1LEULEUA92
d_16ens_1TRPILEA99 - 271
d_17ens_1SERSERA273
d_18ens_1LYSGLUA277 - 308
d_19ens_1THRLEUA310 - 323
d_21ens_1LEUALAB2 - 28
d_22ens_1LEUGLUB31 - 59
d_23ens_1GLUARGB65 - 77
d_24ens_1LEULEUB94
d_25ens_1LEULEUB97
d_26ens_1TRPSERB101 - 113
d_27ens_1PHEILEB117 - 276
d_28ens_1SERSERB280
d_29ens_1LYSGLUB285 - 316
d_210ens_1THRLEUB318 - 331
d_31ens_1LEUALAC3 - 29
d_32ens_1LEUGLUC32 - 60
d_33ens_1GLUARGC66 - 78
d_34ens_1LEULEUC95
d_35ens_1LEULEUC98
d_36ens_1TRPSERC116 - 128
d_37ens_1PHEILEC132 - 291
d_38ens_1SERSERC293
d_39ens_1LYSLEUC298 - 343
d_41ens_1LEUALAD1 - 27
d_42ens_1LEUGLUD30 - 58
d_43ens_1GLUARGD64 - 76
d_44ens_1LEULEUD89 - 90
d_45ens_1TRPSERD97 - 109
d_46ens_1PHEILED113 - 272
d_47ens_1SERSERD275
d_48ens_1LYSGLUD280 - 311
d_49ens_1THRLEUD313 - 326
d_51ens_1LEUGLUE2 - 57
d_52ens_1GLUARGE63 - 75
d_53ens_1LEULEUE89
d_54ens_1LEULEUE92
d_55ens_1TRPSERE102 - 114
d_56ens_1PHEILEE117 - 276
d_57ens_1SERSERE278
d_58ens_1LYSGLUE283 - 314
d_59ens_1THRLEUE316 - 329
d_61ens_1LEUALAF4 - 30
d_62ens_1LEUGLUF33 - 61
d_63ens_1GLUARGF67 - 79
d_64ens_1LEULEUF94
d_65ens_1LEULEUF97
d_66ens_1TRPSERF109 - 121
d_67ens_1PHEILEF123 - 282
d_68ens_1SERSERF286
d_69ens_1LYSGLUF291 - 322
d_610ens_1THRLEUF324 - 337
d_71ens_1LEUALAG3 - 29
d_72ens_1LEUGLUG32 - 60
d_73ens_1GLUARGG66 - 78
d_74ens_1LEULEUG94
d_75ens_1LEULEUG97
d_76ens_1TRPSERG111 - 123
d_77ens_1PHEILEG127 - 286
d_78ens_1SERSERG290
d_79ens_1LYSGLUG295 - 326
d_710ens_1THRLEUG328 - 341
d_81ens_1LEUALAH1 - 27
d_82ens_1LEUGLUH29 - 57
d_83ens_1GLUARGH63 - 75
d_84ens_1LEULEUH92
d_85ens_1LEULEUH95
d_86ens_1TRPSERH107 - 119
d_87ens_1PHEILEH123 - 282
d_88ens_1SERSERH284
d_89ens_1LYSGLUH289 - 320
d_810ens_1THRLEUH322 - 335
d_91ens_1LEUALAI3 - 29
d_92ens_1LEUGLUI32 - 60
d_93ens_1GLUARGI66 - 78
d_94ens_1LEULEUI90
d_95ens_1LEULEUI93
d_96ens_1TRPSERI106 - 118
d_97ens_1PHEILEI122 - 281
d_98ens_1SERSERI285
d_99ens_1LYSGLUI290 - 321
d_910ens_1THRLEUI323 - 336
d_101ens_1LEUALAJ3 - 29
d_102ens_1LEUGLUJ32 - 60
d_103ens_1GLUARGJ66 - 78
d_104ens_1LEULEUJ88
d_105ens_1LEULEUJ91
d_106ens_1TRPSERJ100 - 112
d_107ens_1PHEILEJ116 - 275
d_108ens_1SERSERJ279
d_109ens_1LYSGLUJ284 - 315
d_1010ens_1THRLEUJ317 - 330
d_111ens_1LEUALAK2 - 28
d_112ens_1LEUGLUK31 - 59
d_113ens_1GLUARGK62 - 74
d_114ens_1LEULEUK90
d_115ens_1LEULEUK93
d_116ens_1TRPSERK107 - 119
d_117ens_1PHEILEK123 - 282
d_118ens_1SERSERK284
d_119ens_1LYSGLUK289 - 320
d_1110ens_1THRLEUK322 - 335
d_121ens_1LEUALAL1 - 27
d_122ens_1LEUGLUL30 - 58
d_123ens_1GLUARGL64 - 76
d_124ens_1LEULEUL91
d_125ens_1LEULEUL94
d_126ens_1TRPSERL109 - 121
d_127ens_1PHESERL125 - 285
d_128ens_1LYSGLUL290 - 321
d_129ens_1THRLEUL323 - 336
d_131ens_1LEUALAM4 - 30
d_132ens_1LEUARGM33 - 74
d_133ens_1LEULEUM89
d_134ens_1LEULEUM92
d_135ens_1TRPSERM98 - 110
d_136ens_1PHEILEM114 - 273
d_137ens_1SERGLUM275 - 307
d_138ens_1THRLEUM309 - 322
d_141ens_1LEUALAN2 - 28
d_142ens_1LEUGLUN31 - 59
d_143ens_1GLUARGN65 - 77
d_144ens_1LEULEUN87
d_145ens_1LEULEUN90
d_146ens_1TRPSERN102 - 114
d_147ens_1PHEILEN117 - 276
d_148ens_1SERSERN280
d_149ens_1LYSGLUN285 - 316
d_1410ens_1THRLEUN318 - 331
d_151ens_1LEUALAO3 - 29
d_152ens_1LEUGLUO32 - 60
d_153ens_1GLUARGO66 - 78
d_154ens_1LEULEUO93
d_155ens_1LEULEUO96
d_156ens_1TRPILEO105 - 277
d_157ens_1SERSERO280
d_158ens_1LYSGLUO285 - 316
d_159ens_1THRLEUO318 - 331
d_161ens_1LEUALAP3 - 29
d_162ens_1LEUGLUP32 - 60
d_163ens_1GLUARGP66 - 78
d_164ens_1LEULEUP88
d_165ens_1LEULEUP91
d_166ens_1TRPSERP102 - 114
d_167ens_1PHEILEP118 - 277
d_168ens_1SERSERP279
d_169ens_1LYSGLUP284 - 315
d_1610ens_1THRLEUP317 - 330
d_171ens_1LEUALAQ3 - 29
d_172ens_1LEUGLUQ32 - 60
d_173ens_1GLUARGQ66 - 78
d_174ens_1LEULEUQ89
d_175ens_1LEULEUQ92
d_176ens_1TRPSERQ104 - 116
d_177ens_1PHEILEQ120 - 279
d_178ens_1SERSERQ283
d_179ens_1LYSGLUQ288 - 319
d_1710ens_1THRLEUQ321 - 334
d_181ens_1LEUALAR3 - 29
d_182ens_1LEUGLUR32 - 60
d_183ens_1GLUARGR66 - 78
d_184ens_1LEULEUR93
d_185ens_1LEULEUR96
d_186ens_1TRPSERR114 - 126
d_187ens_1PHEILER130 - 289
d_188ens_1SERSERR293
d_189ens_1LYSGLUR298 - 329
d_1810ens_1THRLEUR331 - 344
d_11ens_2GLNSERSA2 - 12
d_12ens_2ASPTHRSA23 - 37
d_13ens_2GLUVALSA42 - 70
d_21ens_2GLNSERUA2 - 12
d_22ens_2ASPTHRUA18 - 32
d_23ens_2GLUVALUA37 - 65
d_31ens_2GLNSERS2 - 12
d_32ens_2ASPTHRS21 - 35
d_33ens_2GLUVALS40 - 68
d_41ens_2GLNSERWA1 - 11
d_42ens_2ASPTHRWA14 - 28
d_43ens_2GLUVALWA33 - 61
d_51ens_2GLNTHRKA2 - 27
d_52ens_2GLUVALKA32 - 60
d_61ens_2GLNSERMA9 - 19
d_62ens_2ASPTHRMA24 - 38
d_63ens_2GLUVALMA43 - 71
d_71ens_2GLNSERAA10 - 20
d_72ens_2ASPTHRAA26 - 40
d_73ens_2GLUVALAA45 - 73
d_81ens_2GLNSEROA2 - 12
d_82ens_2ASPTHROA18 - 32
d_83ens_2GLUVALOA37 - 65
d_91ens_2GLNSERQA2 - 12
d_92ens_2ASPTHRQA16 - 30
d_93ens_2GLUVALQA35 - 63
d_101ens_2GLNSERU3 - 13
d_102ens_2ASPTHRU22 - 36
d_103ens_2GLUVALU41 - 69
d_111ens_2GLNSERW10 - 20
d_112ens_2ASPTHRW30 - 44
d_113ens_2GLUVALW49 - 77
d_121ens_2GLNSERCA8 - 18
d_122ens_2ASPTHRCA23 - 37
d_123ens_2GLUVALCA42 - 70
d_131ens_2GLNSERYA2 - 12
d_132ens_2ASPVALYA21 - 64
d_141ens_2GLNSEREA2 - 12
d_142ens_2ASPTHREA15 - 29
d_143ens_2GLUVALEA33 - 61
d_151ens_2GLNSERGA2 - 12
d_152ens_2ASPTHRGA23 - 37
d_153ens_2GLUVALGA42 - 70
d_161ens_2GLNSERIA3 - 13
d_162ens_2ASPTHRIA18 - 32
d_163ens_2GLUVALIA37 - 65
d_171ens_2GLNSERAB2 - 12
d_172ens_2ASPTHRAB21 - 35
d_173ens_2GLUVALAB38 - 66
d_181ens_2GLNSERY3 - 13
d_182ens_2ASPTHRY23 - 37
d_183ens_2GLUVALY42 - 70
d_11ens_3ARGASNTA2 - 44
d_12ens_3ARGHISTA48 - 59
d_13ens_3ASNASNTA64 - 75
d_14ens_3ASPLEUTA79 - 91
d_21ens_3ARGPROVA3 - 36
d_22ens_3ARGASNVA39 - 47
d_23ens_3ARGHISVA51 - 62
d_24ens_3ASNASNVA66 - 77
d_25ens_3ASPLEUVA81 - 93
d_31ens_3ARGPROT6 - 39
d_32ens_3ARGASNT48 - 56
d_33ens_3ARGHIST59 - 70
d_34ens_3ASNASNT77 - 88
d_35ens_3ASPLEUT92 - 104
d_41ens_3ARGPROXA6 - 39
d_42ens_3ARGHISXA46 - 66
d_43ens_3ASNASNXA73 - 84
d_44ens_3ASPLEUXA88 - 100
d_51ens_3ARGPROLA3 - 36
d_52ens_3ARGASNLA43 - 51
d_53ens_3ARGHISLA55 - 66
d_54ens_3ASNLEULA71 - 95
d_61ens_3ARGPRONA6 - 39
d_62ens_3ARGASNNA48 - 56
d_63ens_3ARGHISNA60 - 71
d_64ens_3ASNASNNA76 - 87
d_65ens_3ASPLEUNA91 - 103
d_71ens_3ARGPROBA6 - 39
d_72ens_3ARGASNBA48 - 56
d_73ens_3ARGHISBA60 - 71
d_74ens_3ASNASNBA78 - 89
d_75ens_3ASPLEUBA93 - 105
d_81ens_3ARGPROPA3 - 36
d_82ens_3ARGASNPA45 - 53
d_83ens_3ARGHISPA57 - 68
d_84ens_3ASNASNPA75 - 86
d_85ens_3ASPLEUPA89 - 101
d_91ens_3ARGPRORA3 - 36
d_92ens_3ARGASNRA43 - 51
d_93ens_3ARGLEURA53 - 89
d_101ens_3ARGPROV3 - 36
d_102ens_3ARGASNV45 - 53
d_103ens_3ARGHISV57 - 68
d_104ens_3ASNASNV75 - 86
d_105ens_3ASPLEUV90 - 102
d_111ens_3ARGPRODA6 - 39
d_112ens_3ARGASNDA48 - 56
d_113ens_3ARGHISDA60 - 71
d_114ens_3ASNASNDA76 - 87
d_115ens_3ASPLEUDA91 - 103
d_121ens_3ARGPROZA3 - 36
d_122ens_3ARGHISZA42 - 62
d_123ens_3ASNASNZA67 - 78
d_124ens_3ASPLEUZA81 - 93
d_131ens_3ARGPROFA1 - 34
d_132ens_3ARGASNFA43 - 51
d_133ens_3ARGHISFA55 - 66
d_134ens_3ASNASNFA73 - 84
d_135ens_3ASPLEUFA88 - 100
d_141ens_3ARGPROHA3 - 36
d_142ens_3ARGASNHA45 - 53
d_143ens_3ARGHISHA57 - 68
d_144ens_3ASNASNHA75 - 86
d_145ens_3ASPLEUHA90 - 102
d_151ens_3ARGPROJA6 - 39
d_152ens_3ARGASNJA48 - 56
d_153ens_3ARGHISJA60 - 71
d_154ens_3ASNASNJA78 - 89
d_155ens_3ASPLEUJA93 - 105
d_161ens_3ARGPROBB2 - 35
d_162ens_3ARGHISBB42 - 62
d_163ens_3ASNASNBB66 - 77
d_164ens_3ASPLEUBB80 - 92
d_171ens_3ARGPROZ6 - 39
d_172ens_3ARGASNZ48 - 56
d_173ens_3ARGHISZ60 - 71
d_174ens_3ASNASNZ78 - 89
d_175ens_3ASPLEUZ93 - 105

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.996624921177, 0.0446865536795, -0.0688612983376), (-0.0780657728197, 0.775349716344, -0.626688560993), (0.025387036112, 0.629949148175, 0.776221340284)3.50158140853, 30.9338484556, 10.8359263957
2given(0.989362416566, 0.0217733385447, -0.14383299488), (-0.145298564736, 0.196127107337, -0.969753826934), (0.00709477084667, 0.980336717407, 0.197204423709)6.84819324409, 48.2523127889, 39.9536763243
3given(0.981642410393, -0.030887307884, -0.188213050372), (-0.180037467344, -0.475828351488, -0.860914566187), (-0.0629657722194, 0.878995650804, -0.472654162572)8.92559848373, 42.6873827103, 73.369359697
4given(0.975564123706, -0.0931159473772, -0.199007690507), (-0.158708108403, -0.925014994505, -0.345194142865), (-0.151942018099, 0.368343155611, -0.9171896984)10.1048125901, 16.8422150252, 94.5671364811
5given(0.97742373765, -0.142443113442, -0.156053825684), (-0.0841757697547, -0.939956538557, 0.330750881193), (-0.19379699911, -0.310147811627, -0.930726091866)8.16561451765, -16.5354304379, 95.532048755
6given(0.980573206676, -0.168603536508, -0.100244869324), (-0.00105386815928, -0.515574222266, 0.856844274473), (-0.19615064545, -0.840092892966, -0.505735954305)5.58532206091, -42.6787968885, 74.14201135
7given(0.988384625025, -0.149024353589, -0.0297921978133), (0.0525656955747, 0.151301265881, 0.987089040863), (-0.142592709007, -0.977189679121, 0.157377413747)1.69057254625, -49.4503200416, 41.1605501635
8given(0.995317124661, -0.0921876378608, 0.0290733689496), (0.0497968821546, 0.746791108689, 0.663191759984), (-0.0828498152328, -0.658638352519, 0.747884635962)-2.22898445226, -33.8868020446, 11.2500597153
9given(-0.999978430929, 0.0038454609813, -0.00532448172622), (0.00654438200472, 0.514796112027, -0.857287661235), (-0.000555643759817, -0.85730401578, -0.514810174519)-1.67238654976, 42.2556474253, 74.8947987621
10given(-0.997591346157, -0.0405769713627, 0.0562584701862), (-0.0500049862119, -0.141399877917, -0.988688816503), (0.04807293861, -0.989120611412, 0.139030243664)-4.6795913316, 49.1894950998, 42.2836985986
11given(-0.992331194727, -0.0289509859223, 0.120169215631), (-0.060547169178, -0.733717588509, -0.676751461481), (0.10776288914, -0.678837492134, 0.726337950955)-7.2546921887, 34.263619863, 12.3804716535
12given(-0.983475258209, 0.00108791186629, 0.181039313238), (-0.00573270286363, -0.999667628987, -0.0251349890349), (0.180951796365, -0.0257574844206, 0.983154616217)-10.6643323961, 1.24241553719, 0.355374937994
13given(-0.976424353838, 0.0650173060373, 0.205835446772), (0.0812187878565, -0.772831097107, 0.629393044006), (0.199997474312, 0.631272401788, 0.749330477833)-12.0299927754, -31.0845673582, 12.7096817161
14given(-0.974284817046, 0.132624562712, 0.18215328885), (0.152659253296, -0.206057167179, 0.966558635695), (0.165723407088, 0.969510788604, 0.180512002714)-11.0184038269, -48.3649180936, 40.2280103591
15given(-0.976351923451, 0.18566904306, 0.110742620621), (0.186288921767, 0.462633113274, 0.866756621047), (0.109696669046, 0.866889617513, -0.486280815835)-6.70261410354, -43.55427913, 73.8246794812
16given(-0.985258868639, 0.167899274069, 0.032784074424), (0.16853538664, 0.919802436463, 0.354343479306), (0.0293391414142, 0.354645332189, -0.934540476993)-2.84382415547, -17.7412137271, 95.7436722723
17given(-0.993863784959, 0.107673848531, -0.025320333524), (0.109901159402, 0.935374509229, -0.336149167256), (-0.0125104799754, -0.336869217691, -0.941468330887)0.421003328378, 17.154714675, 95.6473583302
18given(0.997711460017, 0.0527987629718, -0.0422390006919), (-0.0676126443349, 0.784691694487, -0.61618785685), (0.000610636426402, 0.617633576834, 0.786465760152)1.27429501126, 30.8489403224, 9.1389789184
19given(0.984049559021, 0.0495718191788, -0.170848178611), (-0.177638450712, 0.222306096795, -0.958657697072), (-0.00954181428212, 0.973715889811, 0.227566077677)10.8318102618, 47.665368979, 36.3395847876
20given(0.977426847303, 0.0147851852773, -0.210756154042), (-0.183062129503, -0.438742295895, -0.879768977934), (-0.105475186238, 0.898491288822, -0.426131891553)13.0930028026, 45.8315584499, 69.0028617903
21given(0.974605418277, -0.0297010340351, -0.221950731567), (-0.120662243554, -0.904619323236, -0.408784176563), (-0.188639607841, 0.425184346613, -0.885230687306)15.0513066693, 24.3975481105, 93.4740889028
22given(0.983404774042, -0.0935501836629, -0.155445854005), (-0.039620029109, -0.946862467251, 0.319189162419), (-0.177046049615, -0.307733376885, -0.934855531656)10.1730124717, -15.4730394359, 96.2611433709
23given(0.986481141886, -0.0960951048975, -0.132742937733), (0.0557754388058, -0.564782590321, 0.823352734918), (-0.154091067649, -0.819625741717, -0.551787627974)11.7521751819, -40.7546471042, 79.9420588538
24given(0.992553532668, -0.114085052052, -0.0426858956454), (0.0573557994, 0.128570215422, 0.990040409267), (-0.107460676826, -0.98511638937, 0.134156260873)4.5869655904, -50.7925673004, 43.4414698163
25given(0.998316069412, -0.0497009076876, 0.0299139654623), (0.0150830763986, 0.720342206256, 0.693454833924), (-0.0560136265654, -0.691835909491, 0.719878842568)-0.704365695188, -38.2249282792, 12.8864743522
26given(-0.999195943567, -0.0224448122507, 0.0332219319539), (-0.0400910224745, 0.568012065305, -0.822043188394), (-0.000419853157092, -0.822714120501, -0.568455187022)-6.73403387607, 40.6504913136, 81.3207393758
27given(-0.991043011783, -0.114137494632, 0.0693280687413), (-0.0587564721618, -0.093516676116, -0.993882441875), (0.119922582424, -0.989053721295, 0.085972731824)-8.8774622535, 51.6285826442, 48.4661468989
28given(-0.98509059951, -0.116297222899, 0.126773288605), (-0.0122366115644, -0.68766584343, -0.725924206179), (0.171600629647, -0.716652386953, 0.675990074024)-11.6798550284, 41.6709604145, 16.7735746209
29given(-0.986330492052, -0.012921777337, 0.164271689949), (0.00802217403144, -0.999503953539, -0.0304547465046), (0.164583733012, -0.0287206290199, 0.985944887048)-9.82004803526, 1.84620311867, -0.296268533259
30given(-0.98361332914, 0.0450657658877, 0.174567738955), (0.0784190834619, -0.76492516955, 0.639327719044), (0.16234305063, 0.642540708231, 0.748856576507)-9.91864868607, -32.0028391281, 12.6169733599
31given(-0.981772718356, 0.0740705683606, 0.175031084084), (0.154730883313, -0.223280238238, 0.962395079456), (0.110366132676, 0.971935947537, 0.20774944198)-12.7110786137, -48.8386125303, 37.1497424606
32given(-0.97307668051, 0.187098595524, 0.134595280011), (0.209026875795, 0.470347931322, 0.857368408968), (0.097105813646, 0.86241923625, -0.496793238584)-9.24741653365, -42.270640646, 74.3419020653
33given(-0.989164764686, 0.139898535562, 0.0445136838612), (0.146311369661, 0.914440895948, 0.377347096088), (0.0120851731891, 0.379771309561, -0.925001460011)-5.29098083391, -20.5589280725, 95.3589903525
34given(-0.997679116313, 0.0670357220248, -0.0119412246027), (0.0674219474221, 0.948043139488, -0.310915561971), (-0.00952165312386, -0.310999063733, -0.950362520557)-2.6200265298, 14.4828230615, 97.5219452245
35given(0.997544560629, 0.0252932897587, -0.0653077258229), (-0.0589833780744, 0.806188676989, -0.588711116089), (0.0377599082349, 0.59111764192, 0.805701013243)2.49212012592, 29.0451561259, 5.94107699868
36given(0.98086767203, 0.0203432759498, -0.193609816617), (-0.192038833562, 0.264242831931, -0.945143805025), (0.0319326849946, 0.964241607118, 0.263093950391)11.67899653, 48.3902177083, 33.2677918762
37given(0.96481986651, -0.0169214577202, -0.26236670798), (-0.24774681604, -0.392537656454, -0.885740200853), (-0.0880007973222, 0.919580258887, -0.382920366573)17.1388029974, 47.7483298405, 65.8824918152
38given(0.956799073432, -0.124207787277, -0.262883926209), (-0.230206359668, -0.875909317739, -0.424014031685), (-0.1775966358, 0.466213784307, -0.866662646175)14.7210826398, 25.9431066093, 94.142222539
39given(0.974381731502, -0.143137386982, -0.173470256133), (-0.0903766545161, -0.955506837752, 0.280782377166), (-0.20594247166, -0.257911557431, -0.943964685203)10.1889657637, -12.4860273572, 99.5725763817
40given(0.968082797227, -0.103088610277, -0.228447884965), (0.106901711426, -0.654580348149, 0.748396012757), (-0.226688600966, -0.748930775338, -0.622667625579)21.6517106986, -36.7953864866, 89.9473919808
41given(0.980307249324, -0.162883078547, -0.11165482366), (0.121160576218, 0.0496113606414, 0.99139236817), (-0.155941693251, -0.985397288213, 0.0683693841384)9.13571292757, -53.7235188781, 49.4128698067
42given(0.994446373503, -0.0804092727002, -0.067902570572), (0.10400074875, 0.651903438778, 0.751136306385), (-0.0161324048374, -0.754026694072, 0.656645635134)8.6059237909, -46.8533704754, 16.6605256171
43given(-0.991279097212, 0.054404775397, 0.120024463528), (-0.0599717243429, 0.624770884114, -0.778501595787), (-0.117341994658, -0.778910433091, -0.616059569776)-11.7136932359, 38.8849071651, 86.8140734311
44given(-0.97566780432, -0.0774685279325, 0.205112073741), (-0.111269012156, -0.63113404277, -0.76765163127), (0.18892205416, -0.771795599389, 0.607157319165)-18.1629988939, 47.3542921548, 20.9845531371
45given(-0.982394362893, 0.0148649147659, 0.186226609443), (-0.0269917972944, -0.997663982667, -0.0627536498351), (0.1848587532, -0.0666754227418, 0.9805007034)-10.6706728506, 4.74259507086, -1.49023417875
46given(-0.976344019999, 0.0555384679053, 0.208968498094), (0.0834568565967, -0.794762486807, 0.601155173521), (0.19946756052, 0.604374112737, 0.771326535362)-13.2063932677, -29.0927832886, 9.02061809965
47given(-0.962550664967, 0.103652738094, 0.250504146189), (0.208908454804, -0.305314958926, 0.92905329953), (0.172781581436, 0.946593305354, 0.272227183387)-19.388290635, -48.582329329, 30.0208811751
48given(-0.952349681124, 0.235520786349, 0.193804138398), (0.281757166795, 0.435995190902, 0.854705266434), (0.116803184129, 0.868583992892, -0.48157955051)-12.7287213088, -42.4262622627, 73.3438387949
49given(-0.978667475764, 0.19900086572, 0.0510747229522), (0.202579877983, 0.893285072806, 0.401252005276), (0.0342252088106, 0.403038998292, -0.914542618437)-2.66894015336, -22.9795128131, 96.1864400325
50given(-0.989208559113, 0.130651925749, 0.0663061149203), (0.106208689058, 0.951190550149, -0.289752052066), (-0.100926413521, -0.279582924382, -0.954802203311)-8.05210147885, 13.4390815783, 98.4512865492

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Components

#1: Protein
Low calcium response locus protein D


Mass: 40404.172 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Details: Cytosolic domain of YscV / Source: (gene. exp.) Yersinia enterocolitica (bacteria) / Gene: lcrD / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0C2V3
#2: Protein
Yop proteins translocation protein X


Mass: 10676.037 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Details: N-terminally truncated YscX / Source: (gene. exp.) Yersinia enterocolitica (bacteria) / Gene: yscX / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0C2N4
#3: Protein
Chaperone protein YscY / / Yop proteins translocation protein Y


Mass: 14077.914 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Details: YscY with N-terminal hexahistidine tag / Source: (gene. exp.) Yersinia enterocolitica (bacteria) / Gene: yscY / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0C2N2

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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: 3.75 Å3/Da / Density % sol: 67.2 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: Protein Concentration: 3-5 mg/ml; Protein Buffer: 20 mM Tris pH 8.0, 150 mM NaCl, 5 mM TCEP; Reservoir Solution: 0.1 M Hepes pH 6.8-8.0, 1 % PEG 2'000 MME, 0.8-1.2 M sodium succinate; Drop ...Details: Protein Concentration: 3-5 mg/ml; Protein Buffer: 20 mM Tris pH 8.0, 150 mM NaCl, 5 mM TCEP; Reservoir Solution: 0.1 M Hepes pH 6.8-8.0, 1 % PEG 2'000 MME, 0.8-1.2 M sodium succinate; Drop Ratio: 0.33 uL Reservoir + 0.66 uL Protein
PH range: 6.8 - 8.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9762 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 18, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 3.7→49.83 Å / Num. obs: 135378 / % possible obs: 99.5 % / Redundancy: 5.2 % / Biso Wilson estimate: 162.98 Å2 / CC1/2: 0.998 / Rrim(I) all: 0.17 / Net I/σ(I): 7.1
Reflection shellResolution: 3.7→3.92 Å / Redundancy: 5.23 % / Mean I/σ(I) obs: 0.65 / Num. unique obs: 28922 / CC1/2: 0.395 / Rrim(I) all: 2.893 / % possible all: 98.1

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
PHASERphasing
XDSdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7ALW

7alw


Resolution: 4.1→49.83 Å / SU ML: 0.6977 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 38.9605
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.3248 6766 5 %
Rwork0.3054 128472 -
obs0.3064 135238 99.62 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 193.98 Å2
Refinement stepCycle: LAST / Resolution: 4.1→49.83 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms73476 0 0 0 73476
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002374609
X-RAY DIFFRACTIONf_angle_d0.6037100741
X-RAY DIFFRACTIONf_chiral_restr0.038811382
X-RAY DIFFRACTIONf_plane_restr0.003913006
X-RAY DIFFRACTIONf_dihedral_angle_d12.484328457
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2BAX-RAY DIFFRACTIONTorsion NCS0.85256737185
ens_1d_3CAX-RAY DIFFRACTIONTorsion NCS0.786804979295
ens_1d_4DAX-RAY DIFFRACTIONTorsion NCS1.75691841774
ens_1d_5EAX-RAY DIFFRACTIONTorsion NCS0.847026473966
ens_1d_6FAX-RAY DIFFRACTIONTorsion NCS0.77171431547
ens_1d_7GAX-RAY DIFFRACTIONTorsion NCS0.873096666079
ens_1d_8HAX-RAY DIFFRACTIONTorsion NCS0.893490288339
ens_1d_9IAX-RAY DIFFRACTIONTorsion NCS0.887906325323
ens_1d_10JAX-RAY DIFFRACTIONTorsion NCS0.888329132175
ens_1d_11KAX-RAY DIFFRACTIONTorsion NCS0.854055248031
ens_1d_12LAX-RAY DIFFRACTIONTorsion NCS0.896312451958
ens_1d_13MAX-RAY DIFFRACTIONTorsion NCS1.04779624547
ens_1d_14NAX-RAY DIFFRACTIONTorsion NCS0.848481719203
ens_1d_15OAX-RAY DIFFRACTIONTorsion NCS0.911561458901
ens_1d_16PAX-RAY DIFFRACTIONTorsion NCS1.11041859029
ens_1d_17QAX-RAY DIFFRACTIONTorsion NCS0.850617892816
ens_1d_18RAX-RAY DIFFRACTIONTorsion NCS0.795770916612
ens_2d_2BBX-RAY DIFFRACTIONTorsion NCS2.13432362709
ens_2d_3CBX-RAY DIFFRACTIONTorsion NCS1.5625695554
ens_2d_4DBX-RAY DIFFRACTIONTorsion NCS1.63497488409
ens_2d_5EBX-RAY DIFFRACTIONTorsion NCS1.74904456737
ens_2d_6FBX-RAY DIFFRACTIONTorsion NCS1.77979406395
ens_2d_7GBX-RAY DIFFRACTIONTorsion NCS1.42731382195
ens_2d_8HBX-RAY DIFFRACTIONTorsion NCS1.98909259929
ens_2d_9IBX-RAY DIFFRACTIONTorsion NCS1.40980063366
ens_2d_10JBX-RAY DIFFRACTIONTorsion NCS1.57284551804
ens_2d_11KBX-RAY DIFFRACTIONTorsion NCS1.62918534799
ens_2d_12LBX-RAY DIFFRACTIONTorsion NCS1.9027996074
ens_2d_13MBX-RAY DIFFRACTIONTorsion NCS1.66412364231
ens_2d_14NBX-RAY DIFFRACTIONTorsion NCS1.46833049734
ens_2d_15OBX-RAY DIFFRACTIONTorsion NCS1.49706681536
ens_2d_16PBX-RAY DIFFRACTIONTorsion NCS1.47576411423
ens_2d_17QBX-RAY DIFFRACTIONTorsion NCS1.22329848564
ens_2d_18RBX-RAY DIFFRACTIONTorsion NCS1.56560971822
ens_3d_2BCX-RAY DIFFRACTIONTorsion NCS1.65098292735
ens_3d_3CCX-RAY DIFFRACTIONTorsion NCS1.66556871665
ens_3d_4DCX-RAY DIFFRACTIONTorsion NCS1.82125074089
ens_3d_5ECX-RAY DIFFRACTIONTorsion NCS1.80953092227
ens_3d_6FCX-RAY DIFFRACTIONTorsion NCS1.46235198647
ens_3d_7GCX-RAY DIFFRACTIONTorsion NCS1.68861038254
ens_3d_8HCX-RAY DIFFRACTIONTorsion NCS1.57146152388
ens_3d_9ICX-RAY DIFFRACTIONTorsion NCS1.81860198237
ens_3d_10JCX-RAY DIFFRACTIONTorsion NCS1.95950653626
ens_3d_11LCX-RAY DIFFRACTIONTorsion NCS1.757468435
ens_3d_12MCX-RAY DIFFRACTIONTorsion NCS1.73758755732
ens_3d_13NCX-RAY DIFFRACTIONTorsion NCS2.15015580321
ens_3d_14OCX-RAY DIFFRACTIONTorsion NCS1.76719717792
ens_3d_15PCX-RAY DIFFRACTIONTorsion NCS1.68471985359
ens_3d_16QCX-RAY DIFFRACTIONTorsion NCS1.54506260777
ens_3d_17RCX-RAY DIFFRACTIONTorsion NCS1.48200451372
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
4.1-4.150.47252200.42624197X-RAY DIFFRACTION99.84
4.15-4.20.43882240.40864244X-RAY DIFFRACTION99.69
4.2-4.250.3422250.38514275X-RAY DIFFRACTION99.8
4.25-4.30.42332200.38264198X-RAY DIFFRACTION99.75
4.3-4.360.43722250.39274267X-RAY DIFFRACTION99.76
4.36-4.420.40372230.3694231X-RAY DIFFRACTION99.8
4.42-4.480.3732230.35424252X-RAY DIFFRACTION99.56
4.48-4.550.33852230.34234219X-RAY DIFFRACTION99.78
4.55-4.620.35092260.34384310X-RAY DIFFRACTION99.71
4.62-4.690.34022210.34224201X-RAY DIFFRACTION99.8
4.69-4.770.36012280.34164311X-RAY DIFFRACTION99.87
4.77-4.860.36772210.34784214X-RAY DIFFRACTION99.78
4.86-4.950.34332250.34294262X-RAY DIFFRACTION99.51
4.95-5.050.34962230.33244222X-RAY DIFFRACTION99.71
5.05-5.160.37052250.34324289X-RAY DIFFRACTION99.87
5.16-5.280.36352260.33794297X-RAY DIFFRACTION99.85
5.28-5.420.32842230.33784253X-RAY DIFFRACTION99.75
5.42-5.560.40962260.34724292X-RAY DIFFRACTION99.87
5.56-5.730.37362250.3564275X-RAY DIFFRACTION99.84
5.73-5.910.36422250.35084271X-RAY DIFFRACTION99.71
5.91-6.120.34992270.35524281X-RAY DIFFRACTION99.82
6.12-6.370.40282250.37294283X-RAY DIFFRACTION99.78
6.37-6.660.3562270.34614314X-RAY DIFFRACTION99.82
6.66-7.010.36412270.35174307X-RAY DIFFRACTION99.71
7.01-7.440.36592260.33364301X-RAY DIFFRACTION99.6
7.44-8.020.32152290.30584339X-RAY DIFFRACTION99.43
8.02-8.820.28972270.25874324X-RAY DIFFRACTION99.56
8.82-10.080.22072320.21284367X-RAY DIFFRACTION99.42
10.09-12.670.22972310.20364374X-RAY DIFFRACTION98.63
12.67-49.830.3052380.27974502X-RAY DIFFRACTION97.83
Refinement TLS params.Method: refined / Origin x: -0.559282444825 Å / Origin y: -0.381279521562 Å / Origin z: 49.0060995248 Å
111213212223313233
T1.22680172558 Å2-0.0043028257945 Å20.0255294422946 Å2-1.8788103684 Å2-0.0149952628419 Å2--1.63552584985 Å2
L0.212180156607 °2-0.0382807867561 °20.0244954551441 °2-0.530070383376 °20.00395968759811 °2--0.307189744759 °2
S0.033174818466 Å °0.0156532227823 Å °-0.00372616475773 Å °-0.0088685826065 Å °-0.0373260409788 Å °0.0371221780881 Å °-0.0728520747668 Å °0.00367131326267 Å °0.00149213424099 Å °
Refinement TLS groupSelection details: all

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