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- PDB-8rhk: Yeast 20S proteasome in complex with a linear oxindole epoxyketon... -

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Basic information

Entry
Database: PDB / ID: 8rhk
TitleYeast 20S proteasome in complex with a linear oxindole epoxyketone (compound 6)
Components
  • (Linear oxindole ...) x 2
  • (Proteasome subunit alpha type- ...) x 6
  • (Proteasome subunit beta type- ...) x 7
  • Probable proteasome subunit alpha type-7
KeywordsHYDROLASE / Proteasome / Epoxomicin / TMC-95A / Carfilzomib / Binding Analysis
Function / homology
Function and homology information


proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Proteasome assembly / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Regulation of PTEN stability and activity / CDK-mediated phosphorylation and removal of Cdc6 / FBXL7 down-regulates AURKA during mitotic entry and in early mitosis ...proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Proteasome assembly / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Regulation of PTEN stability and activity / CDK-mediated phosphorylation and removal of Cdc6 / FBXL7 down-regulates AURKA during mitotic entry and in early mitosis / KEAP1-NFE2L2 pathway / Neddylation / Orc1 removal from chromatin / MAPK6/MAPK4 signaling / proteasome storage granule / Antigen processing: Ubiquitination & Proteasome degradation / endopeptidase activator activity / Ub-specific processing proteases / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasome assembly / threonine-type endopeptidase activity / proteasome core complex, alpha-subunit complex / Neutrophil degranulation / proteasome complex / peroxisome / endopeptidase activity / proteasome-mediated ubiquitin-dependent protein catabolic process / mRNA binding / endoplasmic reticulum membrane / mitochondrion / nucleus / cytosol
Similarity search - Function
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 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 B-type subunit / Proteasome beta-type subunit profile. / : / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal
Similarity search - Domain/homology
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 ...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)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsGoetz, M.G. / Godwin, K. / Price, R. / Dorn, R. / Merrill-Steskal, G. / Hansen, H. / Klemmer, W. / Produturi, G. / Rocha, M. / Palmer, M. ...Goetz, M.G. / Godwin, K. / Price, R. / Dorn, R. / Merrill-Steskal, G. / Hansen, H. / Klemmer, W. / Produturi, G. / Rocha, M. / Palmer, M. / Molacek, L. / Strater, Z. / Groll, M.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation (DFG)GR 1861/10-3 Germany
CitationJournal: Acs Med.Chem.Lett. / Year: 2024
Title: Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome.
Authors: Gotz, M.G. / Godwin, K. / Price, R. / Dorn, R. / Merrill-Steskal, G. / Klemmer, W. / Hansen, H. / Produturi, G. / Rocha, M. / Palmer, M. / Molacek, L. / Strater, Z. / Groll, M.
History
DepositionDec 15, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 1, 2024Provider: repository / Type: Initial release

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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
g: Linear oxindole epoxyketone
e: Linear oxindole epoxyketone
i: Linear oxindole epoxyketone
f: Linear oxindole epoxyketone
h: Linear oxindole epoxyketone
j: Linear oxindole epoxyketone
hetero molecules


Theoretical massNumber of molelcules
Total (without water)736,16446
Polymers735,50834
Non-polymers65612
Water5,062281
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration, AU contains one biological assembly
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)136.100, 300.680, 144.700
Angle α, β, γ (deg.)90.00, 113.19, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
22
33
44
55
66
77
88
99
1010
1111
1212
1313
1414
/ NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14

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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) / References: UniProt: P23639
#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) / References: UniProt: P23638
#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) / References: UniProt: P40303
#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) / References: UniProt: P32379
#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) / References: UniProt: P40302
#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) / References: UniProt: P21243

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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) / References: UniProt: P21242

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

#8: Protein Proteasome subunit beta type-2 / 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)
References: UniProt: P25043, proteasome endopeptidase complex
#9: Protein Proteasome subunit beta type-3 / 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) / References: UniProt: P25451
#10: Protein Proteasome subunit beta type-4 / 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) / References: UniProt: P22141
#11: Protein Proteasome subunit beta type-5 / 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)
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) / References: UniProt: P23724
#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: 27200.893 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / References: UniProt: P30657
#14: Protein Proteasome subunit beta type-1 / 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)
References: UniProt: P38624, proteasome endopeptidase complex

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Linear oxindole ... , 2 types, 6 molecules gheifj

#15: Protein/peptide Linear oxindole epoxyketone


Mass: 742.835 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#16: Protein/peptide
Linear oxindole epoxyketone


Mass: 742.835 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 4 types, 293 molecules

#17: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#18: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#19: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C6H13NO4S / Comment: pH buffer*YM
#20: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 281 / 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: 3.72 Å3/Da / Density % sol: 66.96 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.8 / Details: 20 mM MgAC2, 13% MPD, 0.1 M MES

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 16, 2020
RadiationMonochromator: LN2 COOLED FIXED-EXIT. SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.8→30 Å / Num. obs: 251692 / % possible obs: 96.1 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.067 / Net I/σ(I): 14.1
Reflection shellResolution: 2.8→2.9 Å / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 2.5 / Num. unique obs: 25683 / % possible all: 98.3

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→30 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.939 / SU B: 32.821 / SU ML: 0.259 / Cross valid method: THROUGHOUT / ESU R Free: 0.288 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2184 12577 5 %RANDOM
Rwork0.1823 ---
obs0.1841 238960 96.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 71.341 Å2
Baniso -1Baniso -2Baniso -3
1--0.2 Å2-0 Å2-0.6 Å2
2---1.35 Å20 Å2
3---1.52 Å2
Refinement stepCycle: 1 / Resolution: 2.8→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49628 0 34 281 49943
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0070.01350574
X-RAY DIFFRACTIONr_bond_other_d0.0020.01747108
X-RAY DIFFRACTIONr_angle_refined_deg1.2181.65168466
X-RAY DIFFRACTIONr_angle_other_deg1.1541.59109322
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.28456306
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.49822.7912530
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.001158736
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.99515284
X-RAY DIFFRACTIONr_chiral_restr0.040.26688
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.0256744
X-RAY DIFFRACTIONr_gen_planes_other0.0010.0210424
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_it2.3693.72225314
X-RAY DIFFRACTIONr_mcbond_other2.3693.72225313
X-RAY DIFFRACTIONr_mcangle_it3.5345.57531590
X-RAY DIFFRACTIONr_mcangle_other3.5335.57531591
X-RAY DIFFRACTIONr_scbond_it2.3254.02725260
X-RAY DIFFRACTIONr_scbond_other2.3244.02725258
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other3.4025.9236877
X-RAY DIFFRACTIONr_long_range_B_refined4.95742.45752784
X-RAY DIFFRACTIONr_long_range_B_other4.94842.44352761
X-RAY DIFFRACTIONr_rigid_bond_restr0.496397682
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1010J3063tight positional0.010.05
1111K3264tight positional0.010.05
1212L3389tight positional0.010.05
1313M3564tight positional0.010.05
1414N3020tight positional0.010.05
11A3765tight thermal7.250.5
22B3714tight thermal8.080.5
33C3685tight thermal12.70.5
44D3540tight thermal8.670.5
55E3459tight thermal10.50.5
66F3693tight thermal8.80.5
77G3724tight thermal6.60.5
88H3387tight thermal5.520.5
99I3091tight thermal5.180.5
1010J3063tight thermal5.040.5
1111K3264tight thermal4.920.5
1212L3389tight thermal5.580.5
1313M3564tight thermal5.120.5
1414N3020tight thermal4.410.5
LS refinement shellResolution: 2.8→2.872 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.359 944 -
Rwork0.324 17931 -
obs--98.64 %
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)
10.9075-0.11830.18030.4113-0.05610.4097-0.06460.0703-0.0270.08090.0351-0.0979-0.0929-0.0330.02950.5654-0.0459-0.05880.2299-0.05460.495167.2233-91.906545.9583
20.6159-0.1629-0.33740.26450.19370.6263-0.065-0.0829-0.0091-0.0993-0.04720.0227-0.08780.08440.11220.5877-0.05280.01460.27230.0820.447460.1185-87.683316.2845
30.64330.527-0.03640.4490.04161.0293-0.0070.07210.0544-0.08140.09350.0268-0.00830.0956-0.08650.64360.0022-0.05380.25530.09260.453932.8306-87.25790.8641
40.46610.0546-0.1540.10090.02780.5904-0.0573-0.01850.0592-0.13120.01160.2393-0.08540.12750.04570.58720.0683-0.18820.17860.11430.64983.5425-89.904513.2987
50.13470.07080.12340.14620.15250.6818-0.0906-0.1070.0134-0.05580.01330.1769-0.1207-0.03970.07730.46150.08540.03910.23530.00970.7357-3.0954-94.251745.2646
60.90730.3139-0.00260.2828-0.19590.27180.0428-0.0240.1470.0522-0.0330.16910.00250.0179-0.00980.67950.03830.1460.2317-0.10370.473115.3244-94.809969.607
70.45290.053-0.01660.6376-0.13950.43620.07870.02430.09430.2374-0.0583-0.0608-0.0445-0.0915-0.02040.7749-0.038-0.05320.2113-0.0840.390147.8201-93.25871.0096
80.2392-0.1399-0.33330.28060.28880.51120.09060.1092-0.0080.1769-0.031-0.18790.0052-0.1432-0.05960.5266-0.017-0.14370.2518-0.02880.510167.672-130.006648.0287
90.6766-0.152-0.14861.00120.30250.72990.06990.0994-0.0236-0.0738-0.0795-0.1954-0.1021-0.07920.00960.452-0.01670.04770.2724-0.00970.515168.7649-127.395120.758
100.7012-0.20910.11041.40880.15390.28620.008-0.03970.0389-0.24080.06920.0287-0.0551-0.0011-0.07720.66390.00160.02840.32550.02040.369245.1891-126.5241-0.8328
110.63470.52170.27371.57870.19770.28630.0461-0.0780.0073-0.1139-0.02340.2287-0.04190.0751-0.02280.57890.0137-0.19250.31750.05310.477911.3943-130.73512.3695
120.34560.06730.29580.40520.06180.37110.0597-0.01510.0270.01310.01710.1677-0.05990.0948-0.07680.4620.0308-0.07610.26540.06060.6531-4.2385-134.132328.3316
130.48350.04720.17240.8821-0.50240.3770.04330.04940.07060.1151-0.04390.08730.00610.02040.00060.5718-0.01870.08760.2826-0.01030.47127.9828-137.74860.148
141.6558-0.14980.07091.46540.07330.0150.13450.14470.00790.2344-0.09340.0044-0.0055-0.0052-0.04110.726-0.0215-0.06630.2782-0.03110.289140.1213-134.053870.3101
150.8280.0866-0.29890.38140.27530.40710.00370.0966-0.00350.0461-0.07060.10720.0821-0.02720.0670.5478-0.0937-0.17920.18850.07320.60941.9972-206.451836.5068
160.70880.04150.39920.2841-0.0870.5796-0.0737-0.02790.0293-0.05450.010.0152-0.0135-0.09670.06370.5952-0.019-0.20670.2244-0.09310.56518.4395-205.31936.4377
170.41040.18820.18850.51380.17620.90570.20010.0449-0.1143-0.333-0.09830.3445-0.01230.0969-0.10180.78170.1221-0.30140.1279-0.19450.52935.9407-203.2361-9.4185
180.8959-0.02550.20380.42470.08680.36770.0774-0.1474-0.0077-0.3622-0.1727-0.06090.0357-0.11870.09530.68550.15150.06740.1541-0.13450.486465.2592-202.7593.2038
190.45760.3405-0.32040.5341-0.09910.5550.0970.0555-0.16030.05880.0817-0.40920.1054-0.0722-0.17860.42050.1211-0.25560.1179-0.18270.898972.2898-203.886935.0899
201.18520.36160.03810.12580.05320.5760.2467-0.0566-0.31730.1183-0.0476-0.18990.0133-0.1535-0.19910.7301-0.0027-0.44980.05910.12960.681154.2268-207.619459.3381
210.3849-0.1468-0.13720.67210.01020.55450.09050.0293-0.09690.1572-0.0051-0.0015-0.02910.0336-0.08530.7293-0.0492-0.21280.10680.10260.483121.7869-209.575660.9033
220.398-0.08280.46910.3275-0.15860.56810.07590.034-0.02960.0714-0.02480.18650.04410.0299-0.05110.5057-0.0638-0.04870.24770.06220.5611.6121-169.262745.0868
230.65470.00040.0980.9207-0.16970.51490.02540.08070.0142-0.15410.03350.20350.09570.0941-0.05880.4891-0.0124-0.20380.23070.00250.57330.1653-167.097217.7281
240.62810.0196-0.20411.11990.24840.16920.0181-0.019-0.1074-0.24170.03080.05960.01270.0972-0.0490.7160.022-0.18340.2812-0.0360.427623.4668-164.1862-4.0353
250.65440.7027-0.04611.836-0.24310.07390.0577-0.0348-0.0238-0.12080.0161-0.10990.0754-0.0422-0.07380.60710.0510.05490.321-0.08510.427457.303-160.5873-0.5537
260.03970.0831-0.10560.4441-0.09190.49310.04080.011-0.04830.09280.0035-0.19940.067-0.0939-0.04430.43750.0689-0.02690.2889-0.0840.61273.2641-161.720725.3744
270.66820.1035-0.09660.55970.29020.37630.05640.1002-0.10.2133-0.0271-0.1502-0.0113-0.0918-0.02920.6140.0156-0.22170.20840.00520.476361.4952-163.672657.4982
281.3476-0.2539-0.08341.5560.54780.19830.1270.1268-0.01260.1903-0.11220.0120.0187-0.0318-0.01480.7278-0.0372-0.07380.23750.07230.353129.5142-169.139767.3411
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 250
2X-RAY DIFFRACTION2B1 - 244
3X-RAY DIFFRACTION3C1 - 240
4X-RAY DIFFRACTION4D1 - 242
5X-RAY DIFFRACTION5E3 - 233
6X-RAY DIFFRACTION6F2 - 244
7X-RAY DIFFRACTION7G2 - 242
8X-RAY DIFFRACTION8H6 - 222
9X-RAY DIFFRACTION9I1 - 204
10X-RAY DIFFRACTION10J1 - 195
11X-RAY DIFFRACTION11K6 - 212
12X-RAY DIFFRACTION12L1 - 222
13X-RAY DIFFRACTION13M1 - 233
14X-RAY DIFFRACTION14N6 - 196
15X-RAY DIFFRACTION15O1 - 250
16X-RAY DIFFRACTION16P1 - 244
17X-RAY DIFFRACTION17Q1 - 240
18X-RAY DIFFRACTION18R1 - 242
19X-RAY DIFFRACTION19S3 - 233
20X-RAY DIFFRACTION20T2 - 244
21X-RAY DIFFRACTION21U2 - 242
22X-RAY DIFFRACTION22V6 - 222
23X-RAY DIFFRACTION23W1 - 204
24X-RAY DIFFRACTION24X1 - 195
25X-RAY DIFFRACTION25Y6 - 212
26X-RAY DIFFRACTION26Z1 - 222
27X-RAY DIFFRACTION27a1 - 233
28X-RAY DIFFRACTION28b6 - 196

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