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- PDB-8bdj: VCB in complex with compound 30 -

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Basic information

Entry
Database: PDB / ID: 8bdj
TitleVCB in complex with compound 30
Components
  • (Elongin-B) x 2
  • Elongin-C
  • von Hippel-Lindau disease tumor suppressor
KeywordsLIGASE / PROTAC / degrader / complex / E3 ligase / VHL / VCB / VH032
Function / homology
Function and homology information


regulation of cellular response to hypoxia / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / transcription elongation factor activity / target-directed miRNA degradation / elongin complex / VCB complex / Replication of the SARS-CoV-1 genome / Cul5-RING ubiquitin ligase complex / Cul2-RING ubiquitin ligase complex ...regulation of cellular response to hypoxia / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / transcription elongation factor activity / target-directed miRNA degradation / elongin complex / VCB complex / Replication of the SARS-CoV-1 genome / Cul5-RING ubiquitin ligase complex / Cul2-RING ubiquitin ligase complex / intracellular non-membrane-bounded organelle / SUMOylation of ubiquitinylation proteins / negative regulation of transcription elongation by RNA polymerase II / Pausing and recovery of Tat-mediated HIV elongation / Tat-mediated HIV elongation arrest and recovery / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / ubiquitin-like ligase-substrate adaptor activity / Tat-mediated elongation of the HIV-1 transcript / Formation of HIV-1 elongation complex containing HIV-1 Tat / Formation of HIV elongation complex in the absence of HIV Tat / negative regulation of signal transduction / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / negative regulation of TORC1 signaling / RNA Polymerase II Pre-transcription Events / negative regulation of autophagy / transcription corepressor binding / Evasion by RSV of host interferon responses / transcription elongation by RNA polymerase II / transcription initiation at RNA polymerase II promoter / positive regulation of cell differentiation / TP53 Regulates Transcription of DNA Repair Genes / Vif-mediated degradation of APOBEC3G / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / cell morphogenesis / Inactivation of CSF3 (G-CSF) signaling / Regulation of expression of SLITs and ROBOs / ubiquitin-protein transferase activity / transcription corepressor activity / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / Antigen processing: Ubiquitination & Proteasome degradation / protein-macromolecule adaptor activity / Neddylation / Replication of the SARS-CoV-2 genome / cellular response to hypoxia / ubiquitin-dependent protein catabolic process / regulation of gene expression / proteasome-mediated ubiquitin-dependent protein catabolic process / protein-containing complex assembly / DNA-binding transcription factor binding / amyloid fibril formation / molecular adaptor activity / protein stabilization / protein ubiquitination / negative regulation of cell population proliferation / negative regulation of gene expression / ubiquitin protein ligase binding / regulation of DNA-templated transcription / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / positive regulation of DNA-templated transcription / enzyme binding / negative regulation of transcription by RNA polymerase II / endoplasmic reticulum / mitochondrion / proteolysis / nucleoplasm / nucleus / plasma membrane / cytosol
Similarity search - Function
von Hippel-Lindau disease tumour suppressor, beta/alpha domain / von Hippel-Lindau disease tumour suppressor, alpha domain / von Hippel-Lindau disease tumour suppressor, beta domain / VHL superfamily / von Hippel-Lindau disease tumour suppressor, alpha domain superfamily / von Hippel-Lindau disease tumour suppressor, beta domain superfamily / VHL beta domain / VHL box domain / Elongin B / Elongin-C ...von Hippel-Lindau disease tumour suppressor, beta/alpha domain / von Hippel-Lindau disease tumour suppressor, alpha domain / von Hippel-Lindau disease tumour suppressor, beta domain / VHL superfamily / von Hippel-Lindau disease tumour suppressor, alpha domain superfamily / von Hippel-Lindau disease tumour suppressor, beta domain superfamily / VHL beta domain / VHL box domain / Elongin B / Elongin-C / S-phase kinase-associated protein 1-like / SKP1 component, POZ domain / Skp1 family, tetramerisation domain / Found in Skp1 protein family / SKP1/BTB/POZ domain superfamily / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Ubiquitin-like domain superfamily
Similarity search - Domain/homology
Chem-QE0 / von Hippel-Lindau disease tumor suppressor / Elongin-C / Elongin-B
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.02 Å
AuthorsSorrell, F.J. / Mueller, J.E. / Lehmann, M. / Wegener, A.
Funding support Germany, 1items
OrganizationGrant numberCountry
Not funded Germany
CitationJournal: Chemmedchem / Year: 2023
Title: Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Authors: Krieger, J. / Sorrell, F.J. / Wegener, A.A. / Leuthner, B. / Machrouhi-Porcher, F. / Hecht, M. / Leibrock, E.M. / Muller, J.E. / Eisert, J. / Hartung, I.V. / Schlesiger, S.
History
DepositionOct 19, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 15, 2023Provider: repository / Type: Initial release
Revision 1.1Mar 22, 2023Group: Database references / Category: citation / citation_author
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Apr 26, 2023Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Elongin-B
B: Elongin-C
C: von Hippel-Lindau disease tumor suppressor
D: Elongin-B
E: Elongin-C
F: von Hippel-Lindau disease tumor suppressor
G: Elongin-B
H: Elongin-C
I: von Hippel-Lindau disease tumor suppressor
J: Elongin-B
K: Elongin-C
L: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,25316
Polymers166,22112
Non-polymers2,0324
Water7,656425
1
A: Elongin-B
B: Elongin-C
C: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,0374
Polymers41,5293
Non-polymers5081
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4600 Å2
ΔGint-39 kcal/mol
Surface area16960 Å2
MethodPISA
2
D: Elongin-B
E: Elongin-C
F: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,0374
Polymers41,5293
Non-polymers5081
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4670 Å2
ΔGint-40 kcal/mol
Surface area16720 Å2
MethodPISA
3
G: Elongin-B
H: Elongin-C
I: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,0374
Polymers41,5293
Non-polymers5081
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4660 Å2
ΔGint-38 kcal/mol
Surface area16760 Å2
MethodPISA
4
J: Elongin-B
K: Elongin-C
L: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,1414
Polymers41,6333
Non-polymers5081
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4630 Å2
ΔGint-38 kcal/mol
Surface area17040 Å2
MethodPISA
Unit cell
Length a, b, c (Å)93.334, 93.334, 365.296
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number91
Space group name H-MP4122
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21D
12A
22G
13A
23J
14B
24E
15B
25H
16B
26K
17C
27F
18C
28I
19C
29L
110D
210G
111D
211J
112E
212H
113E
213K
114F
214I
115F
215L
116G
216J
117H
217K
118I
218L

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETMETMETAA1 - 1031 - 103
21METMETMETMETDD1 - 1031 - 103
12METMETLYSLYSAA1 - 1041 - 104
22METMETLYSLYSGG1 - 1041 - 104
13METMETLYSLYSAA1 - 1041 - 104
23METMETLYSLYSJJ1 - 1041 - 104
14METMETCYSCYSBB16 - 1121 - 97
24METMETCYSCYSEE16 - 1121 - 97
15METMETCYSCYSBB16 - 1121 - 97
25METMETCYSCYSHH16 - 1121 - 97
16METMETCYSCYSBB16 - 1121 - 97
26METMETCYSCYSKK16 - 1121 - 97
17VALVALGLNGLNCC62 - 20311 - 152
27VALVALGLNGLNFF62 - 20311 - 152
18VALVALARGARGCC62 - 20511 - 154
28VALVALARGARGII62 - 20511 - 154
19VALVALARGARGCC62 - 20511 - 154
29VALVALARGARGLL62 - 20511 - 154
110METMETMETMETDD1 - 1031 - 103
210METMETMETMETGG1 - 1031 - 103
111METMETMETMETDD1 - 1031 - 103
211METMETMETMETJJ1 - 1031 - 103
112METMETCYSCYSEE16 - 1121 - 97
212METMETCYSCYSHH16 - 1121 - 97
113METMETCYSCYSEE16 - 1121 - 97
213METMETCYSCYSKK16 - 1121 - 97
114VALVALGLNGLNFF62 - 20311 - 152
214VALVALGLNGLNII62 - 20311 - 152
115VALVALGLNGLNFF62 - 20311 - 152
215VALVALGLNGLNLL62 - 20311 - 152
116METMETLYSLYSGG1 - 1041 - 104
216METMETLYSLYSJJ1 - 1041 - 104
117METMETCYSCYSHH16 - 1121 - 97
217METMETCYSCYSKK16 - 1121 - 97
118VALVALILEILEII62 - 20611 - 155
218VALVALILEILELL62 - 20611 - 155

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18

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Components

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Protein , 4 types, 12 molecules ADGBEHKCFILJ

#1: Protein Elongin-B / EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / ...EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / Transcription elongation factor B polypeptide 2


Mass: 11748.406 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOB, TCEB2 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15370
#2: Protein
Elongin-C / EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / ...EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / Transcription elongation factor B polypeptide 1


Mass: 10974.616 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOC, TCEB1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15369
#3: Protein
von Hippel-Lindau disease tumor suppressor / Protein G7 / pVHL


Mass: 18806.273 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: VHL / Production host: Escherichia coli (E. coli) / References: UniProt: P40337
#4: Protein Elongin-B / EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / ...EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / Transcription elongation factor B polypeptide 2


Mass: 11852.389 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOB, TCEB2 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15370

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Non-polymers , 2 types, 429 molecules

#5: Chemical
ChemComp-QE0 / (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide


Mass: 508.007 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C25H34ClN3O6 / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 425 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.4 Å3/Da / Density % sol: 48.76 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 10-20% PEG 8000, 0.2 M magnesium acetate and 0.1 M sodium cacodylate pH 6.5, 1 mM Compound soak

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.97625 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 8, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 2.016→91.33 Å / Num. obs: 88515 / % possible obs: 100 % / Redundancy: 26.6 % / CC1/2: 0.998 / Rmerge(I) obs: 0.135 / Rpim(I) all: 0.027 / Rrim(I) all: 0.138 / Net I/σ(I): 14.8
Reflection shellResolution: 2.016→2.168 Å / Redundancy: 24.4 % / Rmerge(I) obs: 2.69 / Mean I/σ(I) all: 1.4 / Num. measured obs: 108028 / Num. unique obs: 4426 / CC1/2: 0.63 / Rpim(I) all: 0.772 / Rrim(I) all: 2.799

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
XDSdata reduction
Aimlessdata scaling
PHASERphasing
REFMAC5.8.0267refinement
PDB_EXTRACT3.27data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5nw1
Resolution: 2.02→91.33 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.954 / SU B: 11.74 / SU ML: 0.152 / SU R Cruickshank DPI: 0.2306 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.231 / ESU R Free: 0.193 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2394 4449 5 %RANDOM
Rwork0.1941 ---
obs0.1964 84066 82.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 148.92 Å2 / Biso mean: 57.375 Å2 / Biso min: 29.68 Å2
Baniso -1Baniso -2Baniso -3
1--0.01 Å20 Å20 Å2
2---0.01 Å20 Å2
3---0.02 Å2
Refinement stepCycle: final / Resolution: 2.02→91.33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10791 0 140 425 11356
Biso mean--59.04 51.68 -
Num. residues----1351
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.01311192
X-RAY DIFFRACTIONr_bond_other_d0.0010.01710659
X-RAY DIFFRACTIONr_angle_refined_deg1.8211.6615209
X-RAY DIFFRACTIONr_angle_other_deg1.3271.59924560
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.46251336
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.79121.279602
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.051151872
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.6421594
X-RAY DIFFRACTIONr_chiral_restr0.0820.21471
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0212418
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022518
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A30480.08
12D30480.08
21A31010.07
22G31010.07
31A31220.07
32J31220.07
41B26840.06
42E26840.06
51B26290.06
52H26290.06
61B26460.06
62K26460.06
71C45200.07
72F45200.07
81C45450.07
82I45450.07
91C45630.07
92L45630.07
101D30360.06
102G30360.06
111D30360.07
112J30360.07
121E26280.06
122H26280.06
131E26470.06
132K26470.06
141F44930.07
142I44930.07
151F44880.08
152L44880.08
161G31130.06
162J31130.06
171H26650.05
172K26650.05
181I46410.07
182L46410.07
LS refinement shellResolution: 2.02→2.068 Å / Rfactor Rfree error: 0
RfactorNum. reflection% reflection
Rfree0.36 15 -
Rwork0.339 267 -
obs--3.59 %
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
115.64-8.46961.892511.112-3.924313.68220.21720.2336-0.8655-0.1991-0.03030.05011.08480.3025-0.1870.2694-0.0155-0.05220.2885-0.03190.321321.1605-10.863736.0567
24.9259-2.945-0.78247.08220.30276.0276-0.0174-0.23940.41050.24040.0712-0.1668-0.3282-0.1185-0.05380.2214-0.012-0.0350.1919-0.02920.253416.71712.725240.023
34.1459-1.27580.44185.8181-2.20965.2307-0.2454-0.16190.34120.17090.0177-0.2778-0.40110.44220.22780.1097-0.0467-0.10570.21620.00480.219627.6153-1.698744.6103
419.54977.61941.057314.1555-0.24576.9623-0.0327-0.6371-0.02370.45940.09980.1211-0.2311-0.1833-0.0670.28980.0901-0.01510.2874-0.00860.215118.4968-1.444751.7759
55.8293-1.20781.27776.2317-0.40585.87090.0355-0.5235-0.32740.43010.29440.18680.143-0.1704-0.32990.1621-0.0097-0.03560.26140.08230.210622.2165-10.545350.5325
610.74650.6613.634314.2308-8.082117.83040.2766-0.0038-0.8439-0.6672-0.1463-0.06631.4841-0.6329-0.13020.2377-0.00660.00050.23050.00810.327215.5478-13.924238.5333
72.50641.51873.18366.83016.916512.0899-0.2104-0.22740.2223-0.0857-0.00390.3472-0.2269-0.06340.21430.2384-0.0037-0.03260.20850.00310.248816.002-2.721541.1407
814.04260.47096.93986.53623.351210.5481-0.4176-0.7750.93120.74960.2325-0.3047-0.96580.15230.18510.45360.02730.00830.305-0.11890.332317.26687.637853.5237
925.9412-1.247516.03668.26991.384618.48880.0675-0.2030.0072-0.2102-0.27190.66680.165-1.29830.20440.25280.01620.06710.2777-0.02110.30910.01264.503934.8374
108.02053.61789.82861.71455.201625.84780.1821-0.5106-0.3237-0.0044-0.23410.07210.1752-1.30130.0520.4417-0.0371-0.17830.58670.01091.2453-10.5353-0.79424.3207
1130.7425-6.2756-0.763416.931-4.979325.1169-0.3210.3059-0.0679-0.2447-0.0919-1.40740.84661.65460.41290.334-0.11070.07160.3396-0.13740.694225.75265.491631.988
129.6109-4.72580.24643.9277-0.36821.1466-0.2002-0.10760.48840.18840.0337-0.1402-0.31390.04860.16650.26830.0149-0.02170.1738-0.01910.288613.83499.077933.8597
1316.23091.86733.72219.721-2.059825.52450.09030.11530.2484-0.3837-0.1172-1.08820.41411.08130.02690.22780.01890.02770.2543-0.00310.30824.20331.905725.8719
148.0383-0.36812.49119.1371-3.561713.0166-0.09950.00260.5564-0.1773-0.2111-0.4723-0.38740.78390.31060.27310.01-0.01230.25260.05140.29320.77339.199219.9599
154.9152-1.3857-3.81344.5666-2.31035.9469-0.00460.28540.6390.05030.0608-0.529-0.3315-0.1242-0.05620.5586-0.144-0.11670.3080.08790.462615.881113.876426.3808
162.6363-1.76080.67195.08160.0924.56270.0275-0.12850.07370.17990.02180.2655-0.0699-0.2079-0.04930.24190.0016-0.01610.1556-0.01720.29149.68671.67129.154
175.5634-2.61550.616512.46352.85044.63860.15730.2631-0.0724-0.43670.0796-0.52310.37250.4243-0.23690.26850.0267-0.02690.2084-0.00930.2418.4684-7.838524.6303
1819.9652-2.65471.68250.4843-0.09620.2819-0.4823-0.8969-1.4530.06390.5040.16040.00440.304-0.02170.94490.03670.18241.15730.041.207719.1055-17.164921.7696
193.0942-3.67470.164612.4536-1.49193.239-0.0973-0.3122-0.13230.21350.14730.56370.2265-0.4672-0.04990.2657-0.0504-0.04440.2508-0.00880.26664.5339-7.588526.4649
2011.05074.907-2.39849.5145-5.4258.65890.0688-0.21710.0907-0.153-0.24530.1535-0.2975-0.20970.17640.25880.0407-0.04170.1416-0.0260.25846.50933.878520.7045
215.0182-6.099-0.611326.7345-0.50062.06310.0980.40630.5904-1.27270.0566-0.787-0.3871-0.1326-0.15460.283-0.03220.01060.24470.01430.32113.8494-25.7117-6.189
221.3493-1.2651-8.286110.620316.406558.8538-0.18440.1207-0.0527-0.05990.1307-0.14931.024-0.55690.05360.28790.0038-0.05320.28310.00990.434315.0544-36.01782.8332
231.5904-0.3971-0.62963.68212.32636.39150.01860.0435-0.00130.20590.0338-0.14580.10950.0184-0.05240.2318-0.0205-0.08420.02830.03580.18076.058-24.52897.0503
2410.6731-13.1784-10.082320.880417.646515.44780.05590.112-0.38250.4304-0.33260.310.4041-0.34720.27660.4138-0.0018-0.03760.17910.04890.32346.574-30.78415.6836
252.9834-2.7524-2.73997.23345.36745.35050.12440.1068-0.0117-0.0841-0.0452-0.1782-0.1381-0.0269-0.07920.2495-0.0151-0.1040.09920.0490.20869.1411-23.41566.7026
2625.62372.13754.358623.4332-5.043741.3504-0.4229-0.47321.03950.1602-0.0575-0.6231-1.29850.14250.48040.2727-0.0102-0.02570.1941-0.0780.336817.2873-19.226310.8425
270.94660.876-0.22832.3181.93813.130.040.0196-0.13710.21780.1793-0.32620.23470.1901-0.21930.3727-0.0045-0.17040.1501-0.01050.307410.8629-17.591513.8679
2810.82294.5811-2.59726.64660.985511.5820.17490.1920.8951-0.4030.02910.9076-0.9088-1.2472-0.2040.33560.1916-0.17670.27860.08970.3957-4.93811.648211.987
2915.9467-11.8188-16.911512.174314.408624.39550.5090.73760.7257-0.5024-0.0752-0.1822-0.5996-0.8607-0.43380.4080.0257-0.05710.22870.09170.36114.9481-11.28332.4584
3013.23-0.36217.04730.384-0.89375.1429-0.1902-0.1428-0.09180.58140.2544-0.1351-1.2795-0.5158-0.06431.09720.08410.12091.0646-0.11791.040214.8777-10.8971-1.3424
3120.0113-4.0825-0.905814.5089-7.500721.7332-0.06060.088-1.0491-0.36160.0437-0.2710.92261.030.01690.229-0.0743-0.0070.33140.00760.247666.8454-6.932236.1114
324.4822-1.37980.73153.988-2.85535.9472-0.0063-0.42660.1660.4405-0.0107-0.4651-1.14790.51860.0170.3903-0.1894-0.00030.2764-0.05210.103868.07331.884342.2292
338.341-1.24670.17092.34761.78076.0017-0.18-0.61030.43760.6198-0.0463-0.799-0.83930.53820.22630.8183-0.2354-0.25990.53890.00530.613271.36937.934548.1135
3422.636411.31644.252318.25566.013211.80330.2071-0.3324-0.51140.3226-0.0820.34780.0976-0.5422-0.1250.4656-0.02550.03780.38160.05820.270360.3438-2.046251.9457
3512.07819.67953.848217.63727.03312.79220.2671-1.0287-0.64510.9068-0.2937-0.3511-0.1538-0.08230.02660.2891-0.0525-0.06890.4760.0560.209270.0751-6.851950.3639
368.3155-1.74052.3829.2005-0.806817.05090.2293-0.1277-0.4179-0.3771-0.0244-0.21780.5501-0.0055-0.20490.2023-0.05080.00860.26090.04390.304462.9827-10.362842.7039
372.2503-3.4023-0.54086.38761.105323.30690.1644-0.00050.0138-0.0554-0.33720.5140.2395-0.43490.17280.3086-0.05120.04120.3014-0.03040.303859.7735-4.019336.1218
383.30665.05836.4557.8279.840712.6171-0.2079-0.00030.14180.0002-0.07840.0873-0.53730.03610.28641.4412-0.1831-0.1430.8287-0.17250.582966.96610.444753.6971
397.51624.524713.09214.72634.189229.7222-0.1794-0.34350.60840.157-0.43270.5349-0.6119-0.22260.61210.64540.0343-0.00340.4752-0.10630.519957.000610.020648.1661
4010.8235-1.17565.82530.2352-0.68846.12190.0199-0.22330.00250.21620.0620.33710.1838-0.834-0.08190.82970.0850.48050.81040.07811.189840.27066.315828.6801
4124.5171-3.3586-0.668321.9619-3.272821.7025-0.10070.5328-0.4940.2642-0.4288-1.90820.44631.54390.52950.4191-0.1843-0.02440.3747-0.00110.373871.95889.424431.7549
4211.8016-5.1815-2.87125.979-1.6733.1986-0.1804-0.0518-0.18180.60510.08090.313-0.38880.03030.09950.498-0.02270.0370.2872-0.03310.400857.433515.16333.4899
4313.452-4.6235-8.30463.26442.159615.6928-0.24480.2502-0.07590.3090.116-0.4993-0.29120.64780.12880.45-0.1018-0.0290.2837-0.00870.218667.40678.526830.9998
442.1673-3.08094.74656.5696-8.836712.4207-0.04350.17080.19830.16-0.4997-0.412-0.30860.69660.54320.4987-0.1290.03880.3568-0.050.328967.191511.133321.281
4566.5878-11.331137.129927.43416.905727.5665-0.54671.4090.0951.16070.5142-0.06010.31961.16220.03261.0089-0.06790.40970.52310.11790.850268.959818.777529.4675
4611.9489-0.13891.87141.98553.644410.5288-0.30130.06660.3358-0.312-0.03060.0839-0.5452-0.10530.33180.52420.07060.08430.0898-0.05530.249454.813914.354328.29
475.8093-3.2417-0.08438.4413-0.75398.6990.14190.0427-0.1870.20920.0433-0.0111-0.12260.4152-0.18520.292-0.06110.00190.2016-0.0250.134761.6026-0.832526.3057
4810.0689-0.07152.53762.8883.09674.00140.2693-0.7397-1.15510.43830.4466-0.39850.55230.3226-0.71590.59660.11780.00120.68010.18150.700165.8223-12.14221.4228
493.9067-2.78480.728910.1824-1.26344.35830.0902-0.33870.2170.50710.29690.4718-0.1688-0.5777-0.38710.3056-0.03110.1070.27590.0070.255750.0846-0.866325.5633
508.79766.647-0.157714.3158-3.1416.67360.12690.12080.27490.1679-0.09220.1016-0.44760.1561-0.03470.34140.01720.06120.1277-0.02120.260955.07989.004619.0092
516.3406-7.81441.449524.63010.56690.71980.21980.44670.3846-1.6726-0.1986-0.6589-0.1470.1622-0.02120.442-0.07790.00110.4010.02920.379560.9726-21.0859-5.8459
525.3307-2.5884-2.72278.84243.33863.23320.02690.1516-0.4251-0.0967-0.0434-0.06810.1414-0.07630.01650.2618-0.0268-0.080.14280.03990.384660.8086-29.50896.1915
532.0681-0.2336-0.57113.40090.88926.17140.07840.016-0.11420.09150.00960.12660.2193-0.1457-0.08790.1916-0.0223-0.06310.11320.04150.24451.8562-20.0818.1703
540.91211.1114-3.63026.4054-0.858617.6141-0.13440.0324-0.17180.2004-0.18040.05730.6392-0.28870.31480.32140.01730.00770.24910.05630.600358.3484-29.80076.2284
553.9649-2.4212-1.95284.40263.32964.73570.14080.15360.1219-0.1071-0.07320.0702-0.2072-0.104-0.06760.2257-0.0425-0.05110.05990.05540.229454.1011-15.23348.8055
567.90563.06710.811618.20560.196330.6966-0.2931-0.15530.6231-0.08540.2702-0.3346-1.4995-0.07170.0230.2051-0.00830.01950.22150.00360.335363.6645-14.34869.9904
571.3476-0.982-1.27075.01841.15032.28110.0396-0.1547-0.04980.43540.12760.28580.05260.0086-0.16720.1998-0.0539-0.04030.09310.03750.224654.5325-11.511914.1595
584.36642.5791.23981.59520.10646.1079-0.16590.31450.6032-0.00290.30050.4288-0.8422-1.1535-0.13460.39740.12730.02760.4291-0.01870.699441.56469.320512.9654
596.1719-7.0078-4.816623.96538.79344.47030.09990.35920.0363-0.6728-0.11690.5981-0.2016-0.23780.0170.28850.0506-0.04660.27430.1040.372547.3133-1.48496.2547
6012.8806-5.1711-1.46296.983-2.663213.00520.57250.37341.44370.10560.1299-0.0603-1.4510.8977-0.70250.6291-0.09690.10020.3694-0.03180.43258.4421-6.1457-0.7009
6112.2972-5.22090.528310.74412.10879.86110.1829-0.1471-0.47170.39720.1078-0.73770.57750.9647-0.29070.46970.0976-0.05510.5241-0.03620.305763.0045-51.049837.1404
620.9503-1.9357-1.99025.36741.35779.6441-0.0341-0.06720.19940.31090.1341-0.4518-0.62910.0088-0.09990.4272-0.0235-0.03990.2431-0.05940.269557.9472-37.638540.5709
635.9571-5.3108-1.216212.9071-1.53219.0025-0.1832-0.2797-0.08420.25660.34-0.97960.29281.2765-0.15670.2225-0.0871-0.10440.49320.00410.338669.2484-48.346945.1604
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669.31137.35136.760912.70552.08929.5852-0.0759-0.415-0.64650.4560.5221-0.31410.79750.1567-0.44620.58440.16450.02170.6030.07650.472864.2293-54.44349.2574
6711.18133.2118-1.37952.3583-5.862721.0406-0.0853-0.3617-1.3207-0.33740.0142-0.38411.1817-0.33540.07110.40590.0467-0.07350.2648-0.02180.459358.4968-55.079937.852
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10812.52363.07820.03175.92560.10165.404-0.0769-0.388-1.10780.0042-0.0577-0.5640.60030.67260.13460.1969-0.00020.01430.3464-0.02150.239160.9789-11.801467.2316
10919.7085-0.4391-3.85523.1046-1.79457.38560.18550.49850.7262-0.36140.0312-0.0236-0.5347-0.1627-0.21670.29510.0264-0.01810.2315-0.0290.322947.52872.240466.6654
11012.60617.4812-4.676112.74640.74937.253-0.1623-0.2643-0.04950.35940.12160.12410.1857-0.08210.04080.11450.0373-0.02460.344-0.03080.21442.113-7.178373.1539
11120.4536-6.77220.42252.84480.23690.276-0.2391-1.4328-1.05380.35230.24950.33160.0748-0.1852-0.01040.4406-0.00610.0540.43850.02140.39172.6253-14.38997.2174
1125.8089-2.13283.23635.5467-2.68176.61770.16290.1398-0.2133-0.1426-0.1056-0.50910.29030.6011-0.05730.0516-0.00930.05280.2559-0.05050.320879.1212-13.642882.1664
1133.0098-0.33380.69893.1568-0.27743.3359-0.0044-0.06440.05930.1098-0.068-0.1395-0.11050.0340.07240.0101-0.00070.01110.2144-0.06840.150471.9787-6.954283.8297
11417.81180.9248-5.656113.70624.531737.23850.07750.2904-0.1639-0.351-0.35950.8096-0.548-1.74840.2820.1628-0.00710.00820.21490.01980.287865.5426-16.747881.5106
11519.449-9.312-2.277612.1652-1.56425.31350.316-0.0356-0.7113-0.6459-0.2174-0.7180.65210.7239-0.09860.27490.0103-0.03120.3162-0.03080.384679.693-20.733384.5006
11618.6392-5.32953.03953.2837-1.52952.82830.20850.2582-0.462-0.3081-0.1445-0.10240.20680.19-0.0640.2058-0.01140.01880.2403-0.02940.248271.6024-15.340575.952
1174.7962-1.39111.25955.05350.26953.638-0.3609-0.50310.64240.07480.19140.0084-0.4672-0.29680.16950.07290.0674-0.0680.3181-0.14880.231450.16643.197376.6389
1184.6121-1.96386.4149.0261-1.428617.6651-0.3731-0.34520.92820.37690.30470.5907-0.9879-0.93940.06840.44680.09240.1580.438-0.05070.631340.60642.702881.1216
11912.7903-3.52456.84246.2759-4.2225.81520.144-0.37590.59850.1946-0.16940.4079-0.2138-0.15020.02540.16780.08450.04810.3575-0.14530.249751.27410.439884.7413
1204.57936.2997-2.53125.3105-9.310416.1754-0.11810.01370.09070.74230.1840.83630.846-0.5055-0.06590.18490.02380.0690.4381-0.04270.252258.8452-10.944592.3135
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 5
2X-RAY DIFFRACTION2A6 - 17
3X-RAY DIFFRACTION3A18 - 39
4X-RAY DIFFRACTION4A40 - 49
5X-RAY DIFFRACTION5A50 - 61
6X-RAY DIFFRACTION6A62 - 68
7X-RAY DIFFRACTION7A69 - 79
8X-RAY DIFFRACTION8A80 - 91
9X-RAY DIFFRACTION9A92 - 98
10X-RAY DIFFRACTION10A99 - 104
11X-RAY DIFFRACTION11B16 - 20
12X-RAY DIFFRACTION12B21 - 31
13X-RAY DIFFRACTION13B32 - 37
14X-RAY DIFFRACTION14B38 - 48
15X-RAY DIFFRACTION15B49 - 65
16X-RAY DIFFRACTION16B66 - 76
17X-RAY DIFFRACTION17B77 - 84
18X-RAY DIFFRACTION18B85 - 90
19X-RAY DIFFRACTION19B91 - 98
20X-RAY DIFFRACTION20B99 - 112
21X-RAY DIFFRACTION21C62 - 68
22X-RAY DIFFRACTION22C69 - 75
23X-RAY DIFFRACTION23C76 - 100
24X-RAY DIFFRACTION24C101 - 109
25X-RAY DIFFRACTION25C110 - 129
26X-RAY DIFFRACTION26C130 - 134
27X-RAY DIFFRACTION27C135 - 170
28X-RAY DIFFRACTION28C171 - 190
29X-RAY DIFFRACTION29C191 - 199
30X-RAY DIFFRACTION30C200 - 205
31X-RAY DIFFRACTION31D1 - 5
32X-RAY DIFFRACTION32D6 - 30
33X-RAY DIFFRACTION33D31 - 45
34X-RAY DIFFRACTION34D46 - 51
35X-RAY DIFFRACTION35D52 - 58
36X-RAY DIFFRACTION36D59 - 66
37X-RAY DIFFRACTION37D67 - 75
38X-RAY DIFFRACTION38D76 - 85
39X-RAY DIFFRACTION39D86 - 92
40X-RAY DIFFRACTION40D93 - 103
41X-RAY DIFFRACTION41E16 - 20
42X-RAY DIFFRACTION42E21 - 27
43X-RAY DIFFRACTION43E28 - 34
44X-RAY DIFFRACTION44E35 - 47
45X-RAY DIFFRACTION45E56 - 60
46X-RAY DIFFRACTION46E61 - 70
47X-RAY DIFFRACTION47E71 - 83
48X-RAY DIFFRACTION48E84 - 89
49X-RAY DIFFRACTION49E90 - 102
50X-RAY DIFFRACTION50E103 - 112
51X-RAY DIFFRACTION51F62 - 68
52X-RAY DIFFRACTION52F69 - 77
53X-RAY DIFFRACTION53F78 - 105
54X-RAY DIFFRACTION54F106 - 114
55X-RAY DIFFRACTION55F115 - 130
56X-RAY DIFFRACTION56F131 - 135
57X-RAY DIFFRACTION57F136 - 174
58X-RAY DIFFRACTION58F175 - 185
59X-RAY DIFFRACTION59F186 - 195
60X-RAY DIFFRACTION60F196 - 204
61X-RAY DIFFRACTION61G1 - 6
62X-RAY DIFFRACTION62G7 - 16
63X-RAY DIFFRACTION63G17 - 29
64X-RAY DIFFRACTION64G30 - 41
65X-RAY DIFFRACTION65G42 - 53
66X-RAY DIFFRACTION66G54 - 61
67X-RAY DIFFRACTION67G62 - 69
68X-RAY DIFFRACTION68G70 - 84
69X-RAY DIFFRACTION69G85 - 94
70X-RAY DIFFRACTION70G95 - 104
71X-RAY DIFFRACTION71H16 - 20
72X-RAY DIFFRACTION72H21 - 30
73X-RAY DIFFRACTION73H31 - 40
74X-RAY DIFFRACTION74H41 - 47
75X-RAY DIFFRACTION75H48 - 65
76X-RAY DIFFRACTION76H66 - 79
77X-RAY DIFFRACTION77H80 - 86
78X-RAY DIFFRACTION78H87 - 94
79X-RAY DIFFRACTION79H95 - 101
80X-RAY DIFFRACTION80H102 - 112
81X-RAY DIFFRACTION81I62 - 68
82X-RAY DIFFRACTION82I69 - 78
83X-RAY DIFFRACTION83I79 - 105
84X-RAY DIFFRACTION84I106 - 116
85X-RAY DIFFRACTION85I117 - 134
86X-RAY DIFFRACTION86I135 - 155
87X-RAY DIFFRACTION87I156 - 184
88X-RAY DIFFRACTION88I185 - 194
89X-RAY DIFFRACTION89I195 - 200
90X-RAY DIFFRACTION90I201 - 206
91X-RAY DIFFRACTION91J1 - 5
92X-RAY DIFFRACTION92J6 - 25
93X-RAY DIFFRACTION93J26 - 44
94X-RAY DIFFRACTION94J45 - 50
95X-RAY DIFFRACTION95J51 - 56
96X-RAY DIFFRACTION96J57 - 64
97X-RAY DIFFRACTION97J65 - 72
98X-RAY DIFFRACTION98J73 - 84
99X-RAY DIFFRACTION99J85 - 89
100X-RAY DIFFRACTION100J90 - 104
101X-RAY DIFFRACTION101K16 - 20
102X-RAY DIFFRACTION102K21 - 31
103X-RAY DIFFRACTION103K32 - 40
104X-RAY DIFFRACTION104K41 - 47
105X-RAY DIFFRACTION105K57 - 62
106X-RAY DIFFRACTION106K63 - 78
107X-RAY DIFFRACTION107K79 - 85
108X-RAY DIFFRACTION108K86 - 94
109X-RAY DIFFRACTION109K95 - 102
110X-RAY DIFFRACTION110K103 - 112
111X-RAY DIFFRACTION111L62 - 68
112X-RAY DIFFRACTION112L69 - 79
113X-RAY DIFFRACTION113L80 - 130
114X-RAY DIFFRACTION114L131 - 135
115X-RAY DIFFRACTION115L136 - 144
116X-RAY DIFFRACTION116L145 - 155
117X-RAY DIFFRACTION117L156 - 179
118X-RAY DIFFRACTION118L180 - 185
119X-RAY DIFFRACTION119L186 - 193
120X-RAY DIFFRACTION120L194 - 205

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