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- PDB-4jt0: Yeast 20S proteasome in complex with the dimerized linear mimetic... -

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Basic information

Entry
Database: PDB / ID: 4jt0
TitleYeast 20S proteasome in complex with the dimerized linear mimetic of TMC-95A - yCP:4a
Components
  • (Proteasome subunit alpha type- ...) x 6
  • (Proteasome subunit beta type- ...) x 7
  • (TMC-95A mimic ligand yCP:4a fragment ...) x 2
  • Probable proteasome subunit alpha type-7
KeywordsHYDROLASE/HYDROLASE INHIBITOR / UPS / proteasome / drug discovery / non-covalent reversible inhibition / bivalence / TMC-95A derivatives / Ntn hydrolase / non-lysosomal protein breakdown / HYDROLASE-HYDROLASE INHIBITOR complex
Function / homology
Function and homology information


proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ub-specific processing proteases / proteasome storage granule / endopeptidase activator activity / proteasome assembly / proteasome endopeptidase complex ...proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ub-specific processing proteases / proteasome storage granule / endopeptidase activator activity / proteasome assembly / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasome core complex, alpha-subunit complex / threonine-type endopeptidase activity / Neutrophil degranulation / proteasome complex / proteasomal protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / endopeptidase activity / mRNA binding / endoplasmic reticulum membrane / mitochondrion / nucleus / cytosol / cytoplasm
Similarity search - Function
Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome beta subunit, C-terminal / Proteasome beta subunits C terminal / Proteasome subunit beta 4 / Proteasome subunit beta 2 / Proteasome beta 3 subunit / Proteasome subunit alpha6 / Proteasome subunit alpha5 / Proteasome beta-type subunits signature. ...Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome beta subunit, C-terminal / Proteasome beta subunits C terminal / Proteasome subunit beta 4 / Proteasome subunit beta 2 / Proteasome beta 3 subunit / Proteasome subunit alpha6 / Proteasome subunit alpha5 / Proteasome beta-type subunits signature. / Peptidase T1A, proteasome beta-subunit / Proteasome beta-type subunit, conserved site / Proteasome subunit A N-terminal signature / Proteasome alpha-type subunits signature. / Proteasome alpha-subunit, N-terminal domain / Proteasome subunit A N-terminal signature Add an annotation / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
TMC-95A mimic ligand yCP:4a fragment P / TMC-95A mimic ligand yCP:4a fragment Q / hexanedioic acid / Probable proteasome subunit alpha type-7 / Proteasome subunit alpha type-1 / Proteasome subunit beta type-4 / Proteasome subunit alpha type-3 / Proteasome subunit alpha type-2 / Proteasome subunit beta type-6 / Proteasome subunit beta type-2 ...TMC-95A mimic ligand yCP:4a fragment P / TMC-95A mimic ligand yCP:4a fragment Q / hexanedioic acid / Probable proteasome subunit alpha type-7 / Proteasome subunit alpha type-1 / Proteasome subunit beta type-4 / Proteasome subunit alpha type-3 / Proteasome subunit alpha type-2 / Proteasome subunit beta type-6 / Proteasome subunit beta type-2 / Proteasome subunit beta type-3 / Proteasome subunit beta type-5 / Proteasome subunit beta type-7 / Proteasome subunit alpha type-5 / Proteasome subunit beta type-1 / Proteasome subunit alpha type-6 / Proteasome subunit alpha type-4
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsDesvergne, A. / Genin, E. / Marechal, X. / Gallastegui, N. / Dufau, L. / Richy, N. / Groll, M. / Vidal, J. / Reboud-Ravaux, M.
CitationJournal: J.Med.Chem. / Year: 2013
Title: Dimerized linear mimics of a natural cyclopeptide (TMC-95A) are potent noncovalent inhibitors of the eukaryotic 20S proteasome.
Authors: Desvergne, A. / Genin, E. / Marechal, X. / Gallastegui, N. / Dufau, L. / Richy, N. / Groll, M. / Vidal, J. / Reboud-Ravaux, M.
History
DepositionMar 22, 2013Deposition site: RCSB / Processing site: PDBJ
Revision 1.0May 1, 2013Provider: repository / Type: Initial release
Revision 1.1Jun 5, 2013Group: Structure summary
Revision 1.2Aug 24, 2022Group: Database references / Derived calculations
Category: citation / database_2 ...citation / database_2 / struct_conn / struct_site
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_value_order / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3Nov 8, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 2.0Nov 15, 2023Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / pdbx_unobs_or_zero_occ_atoms / struct_conn
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _pdbx_unobs_or_zero_occ_atoms.auth_atom_id / _pdbx_unobs_or_zero_occ_atoms.label_atom_id / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Proteasome subunit alpha type-2
B: Proteasome subunit alpha type-3
C: Proteasome subunit alpha type-4
D: Proteasome subunit alpha type-5
E: Proteasome subunit alpha type-6
F: Probable proteasome subunit alpha type-7
G: Proteasome subunit alpha type-1
H: Proteasome subunit beta type-2
I: Proteasome subunit beta type-3
J: Proteasome subunit beta type-4
K: Proteasome subunit beta type-5
L: Proteasome subunit beta type-6
M: Proteasome subunit beta type-7
N: Proteasome subunit beta type-1
O: Proteasome subunit alpha type-2
P: Proteasome subunit alpha type-3
Q: Proteasome subunit alpha type-4
R: Proteasome subunit alpha type-5
S: Proteasome subunit alpha type-6
T: Probable proteasome subunit alpha type-7
U: Proteasome subunit alpha type-1
V: Proteasome subunit beta type-2
W: Proteasome subunit beta type-3
X: Proteasome subunit beta type-4
Y: Proteasome subunit beta type-5
Z: Proteasome subunit beta type-6
a: Proteasome subunit beta type-7
b: Proteasome subunit beta type-1
c: TMC-95A mimic ligand yCP:4a fragment P
d: TMC-95A mimic ligand yCP:4a fragment Q
hetero molecules


Theoretical massNumber of molelcules
Total (without water)730,71633
Polymers730,17930
Non-polymers5373
Water24,0501335
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)135.700, 301.400, 144.600
Angle α, β, γ (deg.)90.00, 112.80, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(-0.999492, -0.003775, 0.031649), (-0.001565, -0.985949, -0.167041), (0.031835, -0.167006, 0.985442)67.45248, -290.12552, -25.20159

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Components

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Proteasome subunit alpha type- ... , 6 types, 12 molecules AOBPCQDRESGU

#1: Protein Proteasome subunit alpha type-2 / / Macropain subunit Y7 / Multicatalytic endopeptidase complex subunit Y7 / Proteasome component Y7 / ...Macropain subunit Y7 / Multicatalytic endopeptidase complex subunit Y7 / Proteasome component Y7 / Proteinase YSCE subunit 7


Mass: 27191.828 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23639, proteasome endopeptidase complex
#2: Protein Proteasome subunit alpha type-3 / / Macropain subunit Y13 / Multicatalytic endopeptidase complex subunit Y13 / Proteasome component Y13 ...Macropain subunit Y13 / Multicatalytic endopeptidase complex subunit Y13 / Proteasome component Y13 / Proteinase YSCE subunit 13


Mass: 28748.230 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23638, proteasome endopeptidase complex
#3: Protein Proteasome subunit alpha type-4 / / Macropain subunit PRE6 / Multicatalytic endopeptidase complex subunit PRE6 / Proteasome component ...Macropain subunit PRE6 / Multicatalytic endopeptidase complex subunit PRE6 / Proteasome component PRE6 / Proteinase YSCE subunit PRE6


Mass: 28478.111 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P40303, proteasome endopeptidase complex
#4: Protein Proteasome subunit alpha type-5 / / Macropain subunit PUP2 / Multicatalytic endopeptidase complex subunit PUP2 / Proteasome component ...Macropain subunit PUP2 / Multicatalytic endopeptidase complex subunit PUP2 / Proteasome component PUP2 / Proteinase YSCE subunit PUP2


Mass: 28649.086 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P32379, proteasome endopeptidase complex
#5: Protein Proteasome subunit alpha type-6 / / Macropain subunit PRE5 / Multicatalytic endopeptidase complex subunit PRE5 / Proteasome component ...Macropain subunit PRE5 / Multicatalytic endopeptidase complex subunit PRE5 / Proteasome component PRE5 / Proteinase YSCE subunit PRE5


Mass: 25634.000 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P40302, proteasome endopeptidase complex
#7: Protein Proteasome subunit alpha type-1 / / Macropain subunit C7-alpha / Multicatalytic endopeptidase complex C7 / Proteasome component C7- ...Macropain subunit C7-alpha / Multicatalytic endopeptidase complex C7 / Proteasome component C7-alpha / Proteasome component Y8 / Proteinase YSCE subunit 7 / SCL1 suppressor protein


Mass: 28033.830 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P21243, proteasome endopeptidase complex

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Protein , 1 types, 2 molecules FT

#6: Protein Probable proteasome subunit alpha type-7 / Macropain subunit C1 / Multicatalytic endopeptidase complex subunit C1 / Proteasome component C1 / ...Macropain subunit C1 / Multicatalytic endopeptidase complex subunit C1 / Proteasome component C1 / Proteinase YSCE subunit 1


Mass: 31575.068 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P21242, proteasome endopeptidase complex

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Proteasome subunit beta type- ... , 7 types, 14 molecules HVIWJXKYLZMaNb

#8: Protein Proteasome subunit beta type-2 / PSMB2 / Macropain subunit PUP1 / Multicatalytic endopeptidase complex subunit PUP1 / Proteasome component ...Macropain subunit PUP1 / Multicatalytic endopeptidase complex subunit PUP1 / Proteasome component PUP1 / Proteinase YSCE subunit PUP1


Mass: 25114.459 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P25043, proteasome endopeptidase complex
#9: Protein Proteasome subunit beta type-3 / PSMB3 / Macropain subunit PUP3 / Multicatalytic endopeptidase complex subunit PUP3 / Proteasome component PUP3


Mass: 22627.842 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P25451, proteasome endopeptidase complex
#10: Protein Proteasome subunit beta type-4 / PSMB4 / Macropain subunit C11 / Multicatalytic endopeptidase complex subunit C11 / Proteasome component C11 ...Macropain subunit C11 / Multicatalytic endopeptidase complex subunit C11 / Proteasome component C11 / Proteinase YSCE subunit 11


Mass: 22545.676 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P22141, proteasome endopeptidase complex
#11: Protein Proteasome subunit beta type-5 / PSMB5 / Macropain subunit PRE2 / Multicatalytic endopeptidase complex subunit PRE2 / Proteasome component ...Macropain subunit PRE2 / Multicatalytic endopeptidase complex subunit PRE2 / Proteasome component PRE2 / Proteinase YSCE subunit PRE2


Mass: 23325.248 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P30656, proteasome endopeptidase complex
#12: Protein Proteasome subunit beta type-6 / / Multicatalytic endopeptidase complex subunit C5 / Proteasome component C5


Mass: 24883.928 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23724, proteasome endopeptidase complex
#13: Protein Proteasome subunit beta type-7 / / Macropain subunit PRE4 / Multicatalytic endopeptidase complex subunit PRE4 / Proteasome component ...Macropain subunit PRE4 / Multicatalytic endopeptidase complex subunit PRE4 / Proteasome component PRE4 / Proteinase YSCE subunit PRE4


Mass: 25945.496 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P30657, proteasome endopeptidase complex
#14: Protein Proteasome subunit beta type-1 / PSMB1 / Macropain subunit PRE3 / Multicatalytic endopeptidase complex subunit PRE3 / Proteasome component ...Macropain subunit PRE3 / Multicatalytic endopeptidase complex subunit PRE3 / Proteasome component PRE3 / Proteinase YSCE subunit PRE3


Mass: 21517.186 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P38624, proteasome endopeptidase complex

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TMC-95A mimic ligand yCP:4a fragment ... , 2 types, 2 molecules cd

#15: Protein/peptide TMC-95A mimic ligand yCP:4a fragment P


Type: Peptide-like / Class: Inhibitor / Mass: 649.735 Da / Num. of mol.: 1 / Source method: obtained synthetically / References: TMC-95A mimic ligand yCP:4a fragment P
#16: Protein/peptide TMC-95A mimic ligand yCP:4a fragment Q


Type: Peptide-like / Class: Inhibitor / Mass: 989.209 Da / Num. of mol.: 1 / Source method: obtained synthetically / References: TMC-95A mimic ligand yCP:4a fragment Q

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Non-polymers , 3 types, 1338 molecules

#17: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer)


Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#18: Chemical ChemComp-0L1 / hexanedioic acid / Adipic acid / Adipic acid


Type: Peptide-like / Class: Inhibitor / Mass: 146.141 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H10O4 / References: TMC-95A mimic ligand yCP:4a fragment P
#19: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1335 / Source method: isolated from a natural source / Formula: H2O

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Details

Compound detailsTHE COMPLETE DIMERIC INHIBITOR COMPOSED OF CHAINS c AND d, LINKED BY HEXANEDIOIC ACID AT THE N- ...THE COMPLETE DIMERIC INHIBITOR COMPOSED OF CHAINS c AND d, LINKED BY HEXANEDIOIC ACID AT THE N-TERMINAL. HOWEVER, THE LINKER REGION WAS FLEXIBLE AND WAS NOT MODELED IN THIS STRUCTURE.

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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: 3.73 Å3/Da / Density % sol: 67.05 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 20mM MgAc2, 0.1M MES, 12% MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Oct 6, 2011
RadiationMonochromator: LN2 cooled fixed-exit. Si(111) monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.1→15 Å / Num. all: 193303 / Num. obs: 192530 / % possible obs: 99.6 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.8 % / Rmerge(I) obs: 0.113 / Net I/σ(I): 10.4
Reflection shellResolution: 3→3.1 Å / Rmerge(I) obs: 0.496 / Mean I/σ(I) obs: 2.7 / % possible all: 98.5

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Processing

SoftwareName: REFMAC / Version: 5.6.0119 / Classification: refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1RYP

1ryp


Resolution: 3.1→15 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.92 / SU B: 36.757 / SU ML: 0.306 / Cross valid method: THROUGHOUT / ESU R Free: 0.372 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
RfactorNum. reflection% reflectionSelection details
Rfree0.22307 9627 5 %RANDOM
Rwork0.21637 ---
all0.2175 182902 --
obs0.2167 182902 99.7 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 66.412 Å2
Baniso -1Baniso -2Baniso -3
1-3.63 Å20 Å2-3.03 Å2
2---9.29 Å20 Å2
3---3.31 Å2
Refinement stepCycle: LAST / Resolution: 3.1→15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49638 0 28 1335 51001
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0050.0250586
X-RAY DIFFRACTIONr_angle_refined_deg0.8741.96668434
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.21756340
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.48624.4082264
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.811158780
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.12115288
X-RAY DIFFRACTIONr_chiral_restr0.0550.27712
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.02137978
LS refinement shellResolution: 3.1→3.177 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.363 663 -
Rwork0.351 12634 -
obs--98.26 %
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.5836-0.00920.35540.5947-0.01590.7111-0.05710.03620.0850.04850.0169-0.2311-0.11580.04510.04020.1126-0.04820.02650.126-0.02640.169867.3999-92.25445.7903
20.76690.07-0.07450.44270.15061.0015-0.08390.04780.0134-0.05810.0017-0.1912-0.20860.22540.08230.2019-0.07910.0720.18540.06540.170759.8416-88.048716.2176
30.47390.1258-0.18330.5894-0.14960.1425-0.03330.00990.1066-0.18070.04440.0697-0.03020.0409-0.01110.2274-0.0218-0.02790.12680.07470.081432.4414-87.43570.7449
40.62570.1515-0.24280.73980.17520.1787-0.0458-0.02730.0977-0.04320.0320.2471-0.0176-0.00040.01390.13070.0658-0.07170.12220.08770.24463.7687-90.548514.2632
50.22720.01770.18340.5196-0.19010.6807-0.0924-0.08880.0416-0.0080.04960.2759-0.1405-0.12260.04280.11140.07370.06110.14370.00370.3542-2.5368-94.106145.6319
60.16990.00320.21680.3988-0.03750.2873-0.0339-0.06360.04890.1416-0.0020.1056-0.0849-0.05580.0360.25320.05060.16790.2017-0.03980.159615.8854-94.852669.7107
70.40030.0729-0.16080.46770.07560.3546-0.0143-0.04630.01220.2272-0.0231-0.1194-0.11740.00780.03730.3244-0.0129-0.04530.1231-0.04010.104448.1717-93.358970.961
80.2759-0.2403-0.06290.55760.07850.01970.03080.03780.04740.12680.0003-0.2838-0.01060.009-0.03110.1285-0.0295-0.06240.162-0.0220.202867.885-130.20348.2894
90.28640.0727-0.10461.2171-0.01530.16220.02830.0525-0.0031-0.1028-0.0186-0.3092-0.02320.1095-0.00970.0574-0.00050.10280.22590.00790.205968.749-127.833920.7071
100.68530.18310.31421.0404-0.14230.20680.02350.0911-0.0236-0.3118-0.0102-0.06540.05020.0717-0.01330.21760.00030.0840.17620.00270.042845.0852-126.9833-1.1231
111.0111.00880.07771.77930.71440.6151-0.13310.16110.2197-0.28580.10370.3711-0.0475-0.01980.02930.1710.0429-0.16430.15470.04980.218511.121-131.21742.1827
120.35460.22350.09440.96190.460.4370.0663-0.02430.0186-0.1164-0.05030.2357-0.0254-0.0611-0.0160.0610.0294-0.02030.14790.05510.2714-4.0142-134.521128.5836
130.4154-0.17990.1240.57310.07130.09380.0578-0.0871-0.00320.2151-0.0450.17260.0491-0.0495-0.01280.1729-0.00870.15160.1990.01330.16727.9924-137.903360.3455
140.1858-0.1992-0.13851.0547-0.04530.32850.0223-0.06410.0440.2744-0.0112-0.06430.0407-0.0023-0.01110.255-0.03470.00140.1933-0.03050.013840.087-134.249970.8323
150.6534-0.2028-0.19270.62330.24290.44620.02610.067-0.08750.09850.0060.19920.1629-0.081-0.03220.1796-0.0784-0.05670.12270.07380.30222.0026-206.946636.9055
160.28410.30190.16150.60590.16410.6903-0.0243-0.0008-0.0111-0.08260.02050.10760.0408-0.0810.00380.2051-0.0178-0.10680.1509-0.04380.22468.6483-205.97236.8148
170.5690.03770.05281.01470.19930.72130.06250.0676-0.1767-0.50290.01720.20120.2107-0.0001-0.07970.48680.0331-0.14060.1342-0.11560.237835.9184-204.1249-9.2773
180.8895-0.0390.58160.91580.00270.43190.08050.0216-0.0708-0.3031-0.1225-0.15060.1134-0.01130.04190.26030.10380.13120.1713-0.0850.228964.8643-203.23114.0459
190.54840.2235-0.03231.0575-0.15710.64020.10320.0868-0.15980.02590.046-0.40380.17950.1477-0.14920.1090.1197-0.10430.1476-0.11220.470371.9372-204.907235.2388
200.64450.02290.00680.23370.19610.21540.1047-0.1732-0.19210.2068-0.0295-0.17270.1679-0.0101-0.07520.34160.0269-0.2160.11190.07870.264454.1227-208.280459.4818
210.30980.14570.03840.66480.11150.69410.0031-0.0427-0.07580.14970.06710.08920.0670.0381-0.07020.2792-0.0112-0.07620.0830.07750.189221.93-210.25861.2191
220.3495-0.1063-0.03850.42860.0010.04760.0283-0.0764-0.12230.0750.00360.25410.0408-0.0438-0.03190.113-0.03840.0350.16120.06830.2351.6724-169.993745.7509
230.0727-0.06820.18960.9767-0.41240.61860.0225-0.0173-0.0267-0.22610.02430.26470.0822-0.1016-0.04680.0865-0.0157-0.07390.18680.00220.24410.1367-167.634118.1578
240.36920.4551-0.12580.8175-0.10720.0535-0.00810.0957-0.0263-0.17440.00620.0626-0.0281-0.05150.00190.2740.02-0.10870.1572-0.04330.079823.266-164.7266-4.0771
250.95431.0979-0.12482.4408-0.28120.0934-0.020.191-0.1529-0.35450.0677-0.3156-0.00820.0749-0.04760.20550.04460.14450.2461-0.07950.16457.3168-161.0851-0.9139
260.393-0.1236-0.11430.6597-0.25040.54750.07840.07450.0215-0.0256-0.0587-0.2640.01670.0363-0.01970.0640.0520.04510.1873-0.05150.283273.0899-162.235725.2486
270.1976-0.18630.10930.867-0.07330.06420.05160.0077-0.07460.20550.0012-0.16960.04890.0191-0.05270.17390.0137-0.11970.1394-0.00480.164461.8291-164.298257.4102
280.2877-0.0229-0.0190.8414-0.17540.04860.039-0.1339-0.04540.2239-0.02870.028-0.0329-0.0156-0.01030.2571-0.03270.02770.18720.04920.037330.0233-169.744467.9678
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 250
2X-RAY DIFFRACTION2B1 - 244
3X-RAY DIFFRACTION3C1 - 241
4X-RAY DIFFRACTION4D1 - 242
5X-RAY DIFFRACTION5E1 - 233
6X-RAY DIFFRACTION6F1 - 244
7X-RAY DIFFRACTION7G1 - 243
8X-RAY DIFFRACTION8H1 - 222
9X-RAY DIFFRACTION9I1 - 204
10X-RAY DIFFRACTION10J1 - 198
11X-RAY DIFFRACTION11K1 - 212
12X-RAY DIFFRACTION12L1 - 222
13X-RAY DIFFRACTION13M1 - 233
14X-RAY DIFFRACTION14N1 - 196
15X-RAY DIFFRACTION15O1 - 250
16X-RAY DIFFRACTION16P1 - 244
17X-RAY DIFFRACTION17Q1 - 241
18X-RAY DIFFRACTION18R1 - 242
19X-RAY DIFFRACTION19S1 - 233
20X-RAY DIFFRACTION20T1 - 244
21X-RAY DIFFRACTION21U1 - 243
22X-RAY DIFFRACTION22V1 - 222
23X-RAY DIFFRACTION23W1 - 204
24X-RAY DIFFRACTION24X1 - 198
25X-RAY DIFFRACTION25Y1 - 212
26X-RAY DIFFRACTION26Z1 - 222
27X-RAY DIFFRACTION27a1 - 233
28X-RAY DIFFRACTION28b1 - 196

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