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- PDB-9bju: Crystal structure of the complex between VHL, ElonginB, ElonginC,... -

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Basic information

Entry
Database: PDB / ID: 9bju
TitleCrystal structure of the complex between VHL, ElonginB, ElonginC, and compound 5
Components
  • (von Hippel-Lindau disease tumor ...) x 2
  • 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
  • Elongin-B
  • Elongin-C
KeywordsTRANSCRIPTION / VHL / degradation / degrader
Function / homology
Function and homology information


regulation of cellular response to hypoxia / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / target-directed miRNA degradation / transcription elongation factor activity / VCB complex / elongin complex / Replication of the SARS-CoV-1 genome / Cul5-RING ubiquitin ligase complex / intracellular membraneless organelle ...regulation of cellular response to hypoxia / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / target-directed miRNA degradation / transcription elongation factor activity / VCB complex / elongin complex / Replication of the SARS-CoV-1 genome / Cul5-RING ubiquitin ligase complex / intracellular membraneless organelle / Cul2-RING ubiquitin ligase complex / 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 / Tat-mediated elongation of the HIV-1 transcript / ubiquitin-like ligase-substrate adaptor activity / Formation of HIV-1 elongation complex containing HIV-1 Tat / negative regulation of signal transduction / Formation of HIV elongation complex in the absence of HIV Tat / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / negative regulation of TORC1 signaling / protein serine/threonine kinase binding / RNA Polymerase II Pre-transcription Events / negative regulation of autophagy / transcription corepressor binding / positive regulation of cell differentiation / TP53 Regulates Transcription of DNA Repair Genes / transcription initiation at RNA polymerase II promoter / transcription elongation by RNA polymerase II / Vif-mediated degradation of APOBEC3G / Inactivation of CSF3 (G-CSF) signaling / cell morphogenesis / Evasion by RSV of host interferon responses / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / Regulation of expression of SLITs and ROBOs / ubiquitin-protein transferase activity / transcription corepressor activity / Antigen processing: Ubiquitination & Proteasome degradation / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / Neddylation / microtubule cytoskeleton / regulation of gene expression / Replication of the SARS-CoV-2 genome / protein-containing complex assembly / ubiquitin-dependent protein catabolic process / protein-macromolecule adaptor activity / DNA-binding transcription factor binding / molecular adaptor activity / cellular response to hypoxia / amyloid fibril formation / proteasome-mediated ubiquitin-dependent protein catabolic process / protein stabilization / protein ubiquitination / cilium / 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-C / Elongin B ...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-C / Elongin B / 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
ACETATE ION / DI(HYDROXYETHYL)ETHER / trifluoroacetic acid / von Hippel-Lindau disease tumor suppressor / Elongin-C / Elongin-B
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.47 Å
AuthorsMurray, J.M. / Wu, H. / Fuhrmann, J. / Fairbrother, W.J. / DiPasquale, A.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: J.Med.Chem. / Year: 2024
Title: Potency-Enhanced Peptidomimetic VHL Ligands with Improved Oral Bioavailability.
Authors: Wu, H. / Murray, J. / Ishisoko, N. / Frommlet, A. / Deshmukh, G. / DiPasquale, A. / Mulvihill, M.M. / Zhang, D. / Quinn, J.G. / Blake, R.A. / Fairbrother, W.J. / Fuhrmann, J.
History
DepositionApr 25, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 29, 2024Provider: repository / Type: Initial release
Revision 1.1Oct 16, 2024Group: Database references / Structure summary
Category: citation / citation_author ...citation / citation_author / pdbx_entry_details / pdbx_modification_feature
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _pdbx_entry_details.has_protein_modification

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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
W: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
X: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Y: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Z: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)175,29327
Polymers174,42316
Non-polymers87011
Water2,306128
1
A: Elongin-B
B: Elongin-C
C: von Hippel-Lindau disease tumor suppressor
Z: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9558
Polymers43,6144
Non-polymers3414
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
D: Elongin-B
E: Elongin-C
F: von Hippel-Lindau disease tumor suppressor
Y: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,6575
Polymers43,5984
Non-polymers591
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
G: Elongin-B
H: Elongin-C
I: von Hippel-Lindau disease tumor suppressor
X: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,8137
Polymers43,5984
Non-polymers2153
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
J: Elongin-B
K: Elongin-C
L: von Hippel-Lindau disease tumor suppressor
W: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,8687
Polymers43,6144
Non-polymers2543
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)93.297, 93.297, 362.757
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number91
Space group name H-MP4122
Components on special symmetry positions
IDModelComponents
11F-404-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
22
33
44
55
66
77
88
99
1010
1111
1212
1313
1414
1515
1616
1717
1818

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 , 2 types, 8 molecules ADGJBEHK

#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.: 4
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: 10843.420 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

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Von Hippel-Lindau disease tumor ... , 2 types, 4 molecules CLFI

#3: Protein von Hippel-Lindau disease tumor suppressor / Protein G7 / pVHL


Mass: 20530.275 Da / Num. of mol.: 2
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 von Hippel-Lindau disease tumor suppressor / Protein G7 / pVHL


Mass: 20514.275 Da / Num. of mol.: 2
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

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Protein/peptide , 1 types, 4 molecules WXYZ

#5: Protein/peptide
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE


Mass: 491.603 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 6 types, 139 molecules

#6: Chemical ChemComp-TFA / trifluoroacetic acid


Mass: 114.023 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2HF3O2
#7: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#8: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#9: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H3O2
#10: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 128 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
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: 2.29 Å3/Da / Density % sol: 46.26 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop
Details: 0.1 mM sodium cacodylate pH 5.7, 15% PEG8000, 0.2 M magnesium acetate, 5 mM DTT

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Data collection

DiffractionMean temperature: 93 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97893 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: May 17, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97893 Å / Relative weight: 1
ReflectionResolution: 2.47→50 Å / Num. obs: 58657 / % possible obs: 99.9 % / Redundancy: 13.1 % / Rmerge(I) obs: 0.136 / Rpim(I) all: 0.04 / Rrim(I) all: 0.142 / Χ2: 1.017 / Net I/σ(I): 4.5
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2CC starRpim(I) allRrim(I) allΧ2% possible all
2.47-2.5612.51.22857250.8390.9550.3581.2810.931100
2.56-2.6613.80.96257610.9240.980.2660.9990.944100
2.66-2.7813.70.7157450.9440.9850.1970.7370.998100
2.78-2.9313.60.45557960.9790.9950.1270.4731.079100
2.93-3.1113.20.30758040.9860.9970.0870.3191.068100
3.11-3.3512.50.21257890.9860.9960.0620.2211.052100
3.35-3.6913.80.1658460.9920.9980.0450.1661.057100
3.69-4.2213.40.1259060.9910.9980.0350.1251.039100
4.22-5.3212.50.10259570.9950.9990.030.1070.976100
5.32-5012.30.07463280.9890.9970.0230.0781.01699.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0222refinement
HKL-2000data scaling
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.47→48.86 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.927 / SU B: 25.014 / SU ML: 0.264 / Cross valid method: THROUGHOUT / ESU R: 0.556 / ESU R Free: 0.289 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.25565 2942 5 %RANDOM
Rwork0.2184 ---
obs0.2203 55496 99.64 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 66.929 Å2
Baniso -1Baniso -2Baniso -3
1-1.7 Å20 Å20 Å2
2--1.7 Å2-0 Å2
3----3.39 Å2
Refinement stepCycle: 1 / Resolution: 2.47→48.86 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10799 0 201 128 11128
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.01411262
X-RAY DIFFRACTIONr_bond_other_d0.0010.01710180
X-RAY DIFFRACTIONr_angle_refined_deg1.3741.6915286
X-RAY DIFFRACTIONr_angle_other_deg0.8561.64823920
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.20951328
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.50321.158622
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.506151915
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.00715100
X-RAY DIFFRACTIONr_chiral_restr0.0640.21466
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0212442
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021994
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.5663.0985360
X-RAY DIFFRACTIONr_mcbond_other1.5563.0945356
X-RAY DIFFRACTIONr_mcangle_it2.5854.6316670
X-RAY DIFFRACTIONr_mcangle_other2.5854.6316671
X-RAY DIFFRACTIONr_scbond_it1.7213.3345901
X-RAY DIFFRACTIONr_scbond_other1.7213.3355902
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.6284.9338617
X-RAY DIFFRACTIONr_long_range_B_refined5.24535.811640
X-RAY DIFFRACTIONr_long_range_B_other5.24535.80111641
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

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

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A30810.07
12D30810.07
21A30620.07
22G30620.07
31A31330.07
32J31330.07
41B26380.07
42E26380.07
51B25890.1
52H25890.1
61B26380.08
62K26380.08
71C45090.07
72F45090.07
81C45120.08
82I45120.08
91C45330.07
92L45330.07
101D31160.07
102G31160.07
111D30580.07
112J30580.07
121E25770.1
122H25770.1
131E26310.08
132K26310.08
141F45070.08
142I45070.08
151F45140.08
152L45140.08
161G30590.07
162J30590.07
171H26120.09
172K26120.09
181I46030.09
182L46030.09
LS refinement shellResolution: 2.473→2.537 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.353 227 -
Rwork0.32 3987 -
obs--98.85 %
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)
16.99930.24041.74210.36821.50457.76820.2545-0.28850.2424-0.1909-0.1384-0.1854-0.4578-0.0181-0.11610.21480.14240.21420.29120.21240.3929-19.32785.694338.6945
22.8168-1.6412-0.42454.07182.30345.5347-0.0078-0.3448-0.3513-0.1151-0.27430.37950.2547-0.39840.28210.1922-0.00780.09960.17580.01610.2087-24.68452.13141.7004
38.26240.19372.63560.86631.910313.15140.0323-0.3889-1.20970.89110.135-0.11011.4422-0.7619-0.16721.00560.1532-0.01490.38890.07760.4316-25.7142-3.069949.2969
44.40632.2264.24459.99640.72636.08460.2932-0.510.15480.5156-0.0682-0.78330.0930.373-0.2250.2353-0.00870.13130.5876-0.19380.3738-20.25039.786250.2902
53.8141-1.4147-2.34195.74522.5115.39190.3187-0.43130.17230.1305-0.1523-0.3334-0.73840.5151-0.16640.2127-0.03430.03990.21620.01690.1716-16.39397.974340.0979
66.9748-3.3253-3.280215.522-2.59382.78390.15520.0840.1109-0.4701-0.1089-0.01990.046-0.0333-0.04640.49530.0140.00040.5720.01240.5441-24.1646-9.997357.4295
71.0265-2.91350.155110.75842.78944.242-0.1019-0.1007-0.10460.41710.1590.18740.1536-0.153-0.05710.40410.06950.00950.43740.05580.3819-16.4633-4.791453.1074
80.4344-1.1238-0.88166.11145.64755.3341-0.13240.087-0.45210.07480.04730.3578-0.02410.17480.0850.3094-0.07510.13320.65110.01310.7421-8.0032-4.686941.102
92.24035.5564-3.463514.247-8.08296.05370.2352-0.1476-0.23090.5789-0.1957-0.7737-0.11380.3343-0.03950.31460.0118-0.05920.57430.04390.6954.7909-2.989731.067
1011.1411-0.40399.32011.5632-5.486225.140.1105-0.13330.14820.05090.08030.0368-0.0743-0.0519-0.19080.3526-0.01270.03490.4907-0.08520.555310.55040.747924.1766
115.4123-1.3671.50586.62221.19168.8813-0.03820.0248-0.8676-0.18290.01780.52650.4936-0.64780.02030.2799-0.00770.11780.1446-0.01690.3443-19.1558-7.837827.5104
122.30311.307-0.78044.75972.41444.93650.07150.0270.0151-0.18040.1051-0.0382-0.5140.1789-0.17660.28880.00530.12560.0803-0.00530.2155-10.66363.85624.5915
136.5336-3.57464.75762.9087-3.01197.96520.10620.3290.0173-0.2080.12120.4333-0.1591-0.3081-0.22740.705-0.11090.14890.1950.04610.4218-11.849927.66985.2481
142.519-0.96990.87984.7749-2.34624.39150.0580.14620.1197-0.18970.0208-0.0433-0.35450.139-0.07880.6-0.05130.19510.1057-0.02320.2929-7.218625.43487.043
157.8232-2.9494-0.73312.08052.77364.69560.42470.30040.1663-0.9391-0.30920.5719-0.0482-0.2291-0.11550.50110.00130.05740.28910.01270.4238-18.206426.03296.3728
160.99493.4371-0.048112.09680.37222.3630.01950.05620.4207-0.15390.06591.2905-0.5369-0.5393-0.08530.71490.15110.13980.2291-0.03140.4614-14.399622.527515.3486
1710.76272.9511-2.66236.5745-2.32192.98060.08760.05470.459-0.22080.223-0.3377-0.19050.3929-0.31050.3762-0.03670.15770.1247-0.08560.2291-2.67615.102618.1547
182.46091.54940.72647.0933-0.84980.55840.35290.3018-0.07520.4144-0.3121-0.27120.04350.3492-0.04080.4087-0.01010.06340.4689-0.04430.44258.0306-0.586515.1336
194.78265.0294-1.6717.39592.830311.00180.24840.0085-0.47720.33010.0692-0.79270.16780.5506-0.31770.37770.03820.12940.4443-0.04010.47080.61120.28679.6685
208.62643.7333.99193.06550.49263.3684-0.01730.0324-0.2348-0.11510.01530.01720.2404-0.37490.0020.5630.0117-0.01380.4685-0.03140.5397-10.873811.9025-0.3295
213.79940.319-0.36260.03730.18336.0735-0.03750.03660.13090.0304-0.0019-0.00490.2338-0.23720.03940.3867-0.05760.01580.3548-0.00920.302927.59822.315138.8883
222.7197-3.1124-1.22148.85533.50558.4353-0.0515-0.4108-0.30110.2676-0.07980.57291.0241-0.79170.13130.4619-0.17060.04560.3748-0.04020.339325.48-0.133139.493
233.95686.9685-0.045812.60410.67698.86260.1408-0.05350.06120.3690.03420.49231.0774-0.9655-0.17510.6259-0.32880.20990.81510.06140.735518.5223-1.770744.3102
241.0216-1.092-1.26422.0326-0.51296.351-0.60160.0518-0.6211.00230.68951.06181.1873-1.2322-0.08791.4984-0.28220.38150.88150.25120.644820.7223-6.073749.5592
250.22460.42371.36883.65851.70638.96410.1458-0.13480.01931.1277-0.278-0.03190.8999-0.38450.13220.5714-0.01410.15430.6699-0.08690.419326.80116.52750.4682
269.668-1.0587-1.87911.9314.05248.56650.079-0.57580.27880.1366-0.079-0.02840.318-0.065800.4171-0.0510.0180.336-0.00570.222630.51654.375340.234
272.57455.09494.419216.29784.256410.83990.08470.19260.0090.024-0.02860.14950.18990.6721-0.0560.63430.02890.11050.50770.06480.623421.8438-12.839157.7956
280.4170.6394-0.97941.4664-3.27619.0553-0.0063-0.2749-0.37320.15-0.4161-0.3825-0.76330.34760.42240.740.1187-0.02760.4761-0.00390.623234.2302-8.478547.2219
299.11893.8988-0.56883.0473-0.29650.0394-0.082-0.0487-0.2499-0.07670.0458-0.39730.02150.02770.03630.51270.0502-0.04060.5691-0.02930.56453.4035-5.926127.8314
306.00282.32130.1392.33473.1136.558-0.14820.0403-0.32130.1996-0.18240.08850.4671-0.38460.33060.5371-0.11220.06890.36670.0120.516323.5218-10.152931.4013
3126.3877-1.0196-12.69724.68269.708124.56070.07730.0601-0.5350.6094-0.349-0.00631.227-0.94230.27170.6406-0.0022-0.0550.395-0.03320.460736.3175-14.690134.4981
325.0703-0.9471-5.04693.8495.265710.15720.28970.42360.12330.2163-0.4410.24630.1776-0.90730.15130.5635-0.22700.3532-0.05930.431124.3497-6.027228.5577
3318.64180.322-20.43750.01-0.358722.42140.47011.220.35820.06190.02870.0428-0.5516-1.3506-0.49880.83860.06510.19590.58530.12670.730326.6006-11.269719.484
346.42680.5165-9.07313.11241.054113.06720.13670.08590.3784-0.07590.36710.5086-0.1601-0.1462-0.50380.5012-0.0604-0.04860.5406-0.01320.621620.341-15.315324.952
3512.7388-7.72.158710.07015.22168.25590.01670.3578-1.41630.4930.11420.87940.66520.3407-0.13090.8906-0.0832-0.03420.4384-0.09190.498633.5592-16.016627.2429
363.08850.69350.007610.3779-0.48738.68750.044-0.0483-0.12910.2438-0.0598-0.18290.7915-0.49080.01580.3841-0.05530.02670.1438-0.02150.207332.6009-0.614827.3088
371.5032.58450.78855.8913-2.35310.24930.0213-0.12770.33310.1495-0.12430.546-0.5244-0.56850.10310.557-0.00670.12790.4116-0.06020.329233.94319.386623.7915
386.98653.31991.6623.36992.95393.24980.194-0.1853-0.07050.3888-0.0392-0.2850.5370.1437-0.15480.4440.031-0.00130.25850.0110.362441.3141-6.419522.3684
396.7193-1.4125-2.41580.32070.42511.32990.3690.7796-0.1707-0.0378-0.26840.065-0.4744-0.0755-0.10060.88240.04910.00110.69580.00720.559431.800323.4377-5.5491
402.7268-2.03770.84834.9421-1.97254.94390.21520.13650.2758-0.349-0.0774-0.0428-1.1822-0.206-0.13780.8662-0.02770.13010.1809-0.04580.379838.703723.33197.9413
4111.3002-6.26513.76668.5293-3.06973.5110.32590.3050.1326-0.5771-0.16840.3147-0.2449-0.122-0.15750.63690.00840.07250.1827-0.05460.379633.320917.93339.2783
420.72680.14040.62080.0878-0.30483.5011-0.2887-0.07370.7394-0.00540.10530.2069-0.5771-0.92730.18341.04060.09510.08180.260.04320.934530.538620.976114.6272
436.72191.4816-4.768411.27893.28968.11740.1953-0.2365-0.04750.18490.2785-0.6329-0.09530.709-0.47390.3172-0.04540.03760.1569-0.04460.324143.89391.048418.3108
4410.67831.485-1.59489.0881-2.34050.79620.70360.08450.01290.5787-0.9586-1.221-0.12510.41940.2550.5680.1006-0.04640.9488-0.13310.736654.6764-4.865815.3649
452.67691.1703-0.6347.61821.37312.53330.08630.0966-0.07520.1503-0.1441-0.49640.11970.36230.05770.41780.0450.00710.3405-0.0540.389547.0828-3.79659.7776
468.18692.01582.09278.49940.0261.9758-0.72480.4933-0.645-0.04370.71060.04020.1825-0.57870.01420.7637-0.02570.00960.5973-0.01280.676435.83437.7258-0.1305
473.59761.81570.08891.9777-2.96818.6511-0.2378-0.12650.52140.02680.20370.2511-0.2113-0.86630.03410.4626-0.02310.07630.30370.00790.246731.398947.665338.9966
482.7041-3.1249-0.17188.7456-0.42414.6401-0.2624-0.144-0.42390.24090.26041.24610.2668-0.81680.0020.4519-0.0940.08990.39820.06740.421126.599343.584542.3625
493.6352-2.5275-3.01177.4939-2.55956.3427-0.6620.0821-0.67670.88820.70051.19420.4239-0.7662-0.03850.8036-0.09320.15290.50410.08460.431826.670238.144249.9978
508.6151-3.40615.16354.0003-3.00919.4653-0.3637-0.1530.76530.82660.224-0.431-0.3778-0.75640.13960.66830.05380.03940.4091-0.07670.417131.024251.518750.7528
514.81411.7628-2.27050.7106-1.590410.47340.0013-0.27720.38780.0427-0.08120.1426-0.4266-0.31260.07990.42040.00630.08850.25780.00910.253834.183450.011640.1342
525.4322-0.09198.27969.37184.510914.9283-0.485-0.318-0.19620.86670.53540.5207-0.3162-0.2186-0.05040.48030.01460.06120.44610.02590.469829.979430.979357.6667
532.78213.4142-4.98474.4531-5.567310.5804-0.1819-0.2694-0.392-0.1173-0.6157-0.30430.0107-0.12250.79770.64710.02570.10930.4358-0.01320.385740.064837.675646.2597
545.51571.0531-3.31090.6344-0.34932.17750.5936-0.21140.01170.3125-0.1837-0.5663-0.25790.1105-0.40990.7930.04170.02310.59790.26150.873957.043142.399525.169
555.5224-0.59690.49735.9519-0.77376.50480.07910.3181-0.5235-0.60210.08461.01990.8664-1.1897-0.16370.8171-0.17250.01010.37440.00670.415429.93635.269427.8428
562.7254-0.33210.28245.4069-0.54882.26990.14170.1085-0.022-0.5873-0.11680.0390.4439-0.2189-0.02490.613-0.02810.06610.12640.0340.241136.98242.205626.6278
573.53974.37282.294311.27392.10257.9728-0.4060.42740.05010.10080.22561.2079-0.3824-0.72190.18040.5595-0.02430.15330.3753-0.03780.325135.395155.566823.6916
5811.23063.58554.68623.95613.31317.3096-0.08090.0997-0.1003-0.12260.0573-0.1240.32550.22440.02370.47780.02250.04540.22190.05880.337344.264940.784521.0415
594.4129-3.26562.29037.0442-3.00065.256-0.33030.24630.2234-0.07630.01090.1203-0.2891-0.41740.31930.3076-0.0840.06310.122-0.00270.342134.272770.75925.5671
602.9424-0.55920.51065.2646-1.9383.2497-0.12980.14320.0795-0.1718-0.03730.11280.2113-0.1210.16710.4543-0.01950.04640.1008-0.02020.241137.349468.77077.0901
612.36060.32820.60155.4737-1.40133.4758-0.03410.0225-0.2035-0.3504-0.1897-0.38180.360.40260.22380.5834-0.05470.08620.15930.02230.162943.591253.918814.8536
621.83761.69171.992711.3959-5.21927.31050.03560.1671-0.71090.03080.503-0.96730.3652-0.0527-0.53860.89260.12540.12230.2329-0.01650.506948.48944.1268.1375
638.05083.93664.24925.01010.69782.978-0.01970.08270.1565-0.1212-0.01050.39720.109-0.17260.03010.4857-0.02310.02730.5426-0.08990.481935.179154.8639-1.1484
645.425-1.0373.52530.4985-2.219110.43290.1242-0.25930.3132-0.19530.16660.03450.767-0.9052-0.29090.37-0.08150.04270.2296-0.01680.1841-16.111851.554738.6859
654.3999-1.2144-1.05611.07072.41846.571-0.1564-0.3462-0.59130.1593-0.24160.29590.5394-0.92460.3980.374-0.18820.06930.37910.00190.2863-21.094747.638141.8739
6612.76254.7079-0.85310.80711.12520.31360.0486-0.425-0.04231.0685-0.1530.75120.2954-0.02740.10440.8213-0.21580.16660.41940.1230.2861-21.432742.173449.4993
676.4766-2.43373.32627.7595-3.82575.6947-0.3051-0.20190.49570.77120.0906-0.4606-0.0851-0.01250.21450.2668-0.04170.06520.4262-0.1110.3277-16.533655.325350.402
683.63710.122-0.62442.35240.742211.00210.0604-0.17410.1720.0389-0.25250.0023-0.1470.25370.19210.1392-0.04420.10130.17260.00780.1681-13.200953.84439.8904
699.2394-0.80434.37115.4558-3.13393.4770.0099-0.7022-0.23960.10540.1030.0169-0.0582-0.3802-0.11280.6328-0.01640.04860.589-0.02850.4896-18.427535.099157.3006
700.0445-0.2111-0.29543.00930.7839.5695-0.1671-0.0365-0.04320.2639-0.4127-0.26651.6213-0.34510.57980.75110.08050.10960.42460.13390.2861-8.045241.226346.1922
714.67654.4682-6.38154.4198-5.99478.79420.5166-0.22550.1130.6664-0.2193-0.1769-0.51740.3427-0.29730.56810.052-0.0890.48080.07750.70867.38444.556329.3026
725.14054.55828.4964.04887.53314.0448-0.22560.4008-0.0332-0.2250.3083-0.0665-0.38520.6903-0.08270.47640.02650.1080.54050.00850.583612.614548.705221.8788
733.1613-0.62480.96159.55550.46742.9828-0.1921-0.44150.05140.2759-0.00660.31940.2382-0.42480.19870.4717-0.05730.02990.26170.01970.2853-19.390338.936531.3565
745.95263.0586-0.14674.14584.60158.69190.12320.3234-0.32040.3614-0.52770.16250.8777-1.27870.40450.8988-0.1279-0.12650.23180.01670.3889-16.790940.815126.5726
7512.30451.36643.37914.57821.10951.06270.01350.258-0.5821-0.11730.06410.14150.010.0375-0.07770.4895-0.0020.0170.32620.00110.3805-13.422134.257625.6767
763.1729-4.4997-0.121211.281-1.41834.1488-0.0547-0.21650.1514-0.37870.0764-0.0530.5627-0.1372-0.02170.3115-0.07370.08380.12020.03660.1959-11.761449.463426.7481
773.85764.58454.12318.18831.43028.8683-0.2325-0.11240.4708-0.3731-0.08790.7339-0.0697-0.2830.32040.3093-0.0570.09190.1983-0.0170.196-11.661259.549323.5281
7811.30883.89652.77814.6223.44746.0650.1394-0.0347-0.217-0.0767-0.1301-0.29220.55160.3525-0.00930.41680.04570.06460.14280.09370.265-3.087544.526521.049
795.5695-3.39332.17826.2571-1.78324.0322-0.06410.31550.2812-0.1437-0.00130.5902-0.4967-0.02250.06550.2693-0.05930.050.0619-0.01280.3339-12.240375.20676.0655
803.5071-1.3604-0.07532.7059-0.92243.6308-0.00860.06880.1335-0.2883-0.0567-0.0227-0.0562-0.07730.06530.2344-0.01780.09510.0083-0.02060.2056-7.355772.81517.0601
817.07470.36741.18120.0830.25856.4385-0.1234-0.05490.7303-0.0180.01130.2148-0.3205-0.95240.11210.4377-0.01820.03510.21460.06090.6364-18.662276.25419.4707
827.7341-1.474-0.87252.70130.77093.1275-0.0340.2055-0.2232-0.1136-0.064-0.5340.24610.56950.0980.39260.04170.09970.13790.06660.24771.1851.470115.4905
830.1272-0.97720.867713.2854-11.682210.27910.07090.0896-0.12210.0619-0.4878-0.5147-0.07170.46440.41690.65190.09270.07060.2198-0.14030.62041.527447.78538.3343
8418.36064.44498.37845.5883-0.38915.5806-0.13190.2668-0.1207-0.17530.24850.41310.0275-0.3853-0.11660.45430.02810.07570.3952-0.06930.3685-11.47558.9303-1.5682
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 9
2X-RAY DIFFRACTION2A10 - 35
3X-RAY DIFFRACTION3A36 - 45
4X-RAY DIFFRACTION4A46 - 60
5X-RAY DIFFRACTION5A61 - 79
6X-RAY DIFFRACTION6A80 - 84
7X-RAY DIFFRACTION7A85 - 89
8X-RAY DIFFRACTION8A90 - 94
9X-RAY DIFFRACTION9A95 - 99
10X-RAY DIFFRACTION10A100 - 104
11X-RAY DIFFRACTION11B17 - 66
12X-RAY DIFFRACTION12B67 - 112
13X-RAY DIFFRACTION13C61 - 83
14X-RAY DIFFRACTION14C84 - 131
15X-RAY DIFFRACTION15C132 - 141
16X-RAY DIFFRACTION16C145 - 157
17X-RAY DIFFRACTION17C158 - 169
18X-RAY DIFFRACTION18C170 - 181
19X-RAY DIFFRACTION19C182 - 193
20X-RAY DIFFRACTION20C194 - 205
21X-RAY DIFFRACTION21D1 - 9
22X-RAY DIFFRACTION22D10 - 23
23X-RAY DIFFRACTION23D24 - 35
24X-RAY DIFFRACTION24D36 - 45
25X-RAY DIFFRACTION25D46 - 60
26X-RAY DIFFRACTION26D61 - 79
27X-RAY DIFFRACTION27D80 - 84
28X-RAY DIFFRACTION28D85 - 94
29X-RAY DIFFRACTION29D95 - 103
30X-RAY DIFFRACTION30E17 - 22
31X-RAY DIFFRACTION31E23 - 27
32X-RAY DIFFRACTION32E28 - 38
33X-RAY DIFFRACTION33E39 - 45
34X-RAY DIFFRACTION34E46 - 58
35X-RAY DIFFRACTION35E59 - 66
36X-RAY DIFFRACTION36E67 - 83
37X-RAY DIFFRACTION37E84 - 96
38X-RAY DIFFRACTION38E97 - 112
39X-RAY DIFFRACTION39F62 - 70
40X-RAY DIFFRACTION40F71 - 121
41X-RAY DIFFRACTION41F122 - 141
42X-RAY DIFFRACTION42F142 - 157
43X-RAY DIFFRACTION43F158 - 169
44X-RAY DIFFRACTION44F170 - 181
45X-RAY DIFFRACTION45F182 - 193
46X-RAY DIFFRACTION46F194 - 205
47X-RAY DIFFRACTION47G1 - 9
48X-RAY DIFFRACTION48G10 - 35
49X-RAY DIFFRACTION49G36 - 45
50X-RAY DIFFRACTION50G46 - 60
51X-RAY DIFFRACTION51G61 - 79
52X-RAY DIFFRACTION52G80 - 84
53X-RAY DIFFRACTION53G85 - 94
54X-RAY DIFFRACTION54G95 - 103
55X-RAY DIFFRACTION55H17 - 61
56X-RAY DIFFRACTION56H62 - 83
57X-RAY DIFFRACTION57H84 - 96
58X-RAY DIFFRACTION58H97 - 112
59X-RAY DIFFRACTION59I61 - 83
60X-RAY DIFFRACTION60I84 - 141
61X-RAY DIFFRACTION61I142 - 181
62X-RAY DIFFRACTION62I182 - 193
63X-RAY DIFFRACTION63I194 - 207
64X-RAY DIFFRACTION64J1 - 9
65X-RAY DIFFRACTION65J10 - 35
66X-RAY DIFFRACTION66J36 - 45
67X-RAY DIFFRACTION67J46 - 60
68X-RAY DIFFRACTION68J61 - 79
69X-RAY DIFFRACTION69J80 - 84
70X-RAY DIFFRACTION70J85 - 94
71X-RAY DIFFRACTION71J95 - 99
72X-RAY DIFFRACTION72J100 - 104
73X-RAY DIFFRACTION73K17 - 22
74X-RAY DIFFRACTION74K23 - 45
75X-RAY DIFFRACTION75K46 - 66
76X-RAY DIFFRACTION76K67 - 83
77X-RAY DIFFRACTION77K84 - 96
78X-RAY DIFFRACTION78K97 - 112
79X-RAY DIFFRACTION79L62 - 83
80X-RAY DIFFRACTION80L84 - 131
81X-RAY DIFFRACTION81L132 - 151
82X-RAY DIFFRACTION82L152 - 181
83X-RAY DIFFRACTION83L182 - 193
84X-RAY DIFFRACTION84L194 - 207

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