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- PDB-9s78: Yeast 20S Proteasome in Complex with Tellurophene-Tagged Carfilzomib -

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Basic information

Entry
Database: PDB / ID: 9s78
TitleYeast 20S Proteasome in Complex with Tellurophene-Tagged Carfilzomib
Components
  • (Proteasome subunit alpha type- ...) x 6
  • (Proteasome subunit beta type- ...) x 7
  • Carfilzomib (Tellurophene-Tagged)
  • Probable proteasome subunit alpha type-7
KeywordsHYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / Proteasome / Epoxyketone / Natural Product Derivative / 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 / Ubiquitin-Mediated Degradation of Phosphorylated Cdc25A / proteasomal ubiquitin-independent protein catabolic process / 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 / Ubiquitin-Mediated Degradation of Phosphorylated Cdc25A / proteasomal ubiquitin-independent protein catabolic process / 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 / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / endopeptidase activator activity / Ub-specific processing proteases / 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 alpha5 / Proteasome subunit alpha6 / 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 alpha5 / Proteasome subunit alpha6 / 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: 3.15 Å
AuthorsPotter, N. / Eddenden, A. / Fomina, A. / Dinesh, A. / Jackson, H.W. / McGuigan, A. / Groll, M. / Nitz, M.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation (DFG)GR 1861/10-3 Germany
CitationJournal: Acs Chem.Biol. / Year: 2025
Title: Tellurophene-Tagged Carfilzomib Enables Single-Cell Mass Cytometric Mapping of Proteasome Activity.
Authors: Potter, N. / Eddenden, A. / Fomina, A. / Dinesh, A. / Jackson, H.W. / McGuigan, A.P. / Groll, M. / Nitz, M.
History
DepositionAug 4, 2025Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 24, 2025Provider: 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
e: Carfilzomib (Tellurophene-Tagged)
f: Carfilzomib (Tellurophene-Tagged)
g: Carfilzomib (Tellurophene-Tagged)
h: Carfilzomib (Tellurophene-Tagged)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)735,50247
Polymers734,40932
Non-polymers1,09315
Water1,49583
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)135.640, 300.250, 144.750
Angle α, β, γ (deg.)90.00, 113.07, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21O
12B
22P
13C
23Q
14D
24R
15E
25S
16F
26T
17G
27U
18H
28V
19I
29W
110J
210X
111K
211Y
112L
212Z
113M
213a
114N
214b

NCS domain segments:

Component-ID: 1 / Refine code: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETLEULEUAA1 - 2501 - 250
21METMETLEULEUOO1 - 2501 - 250
12GLYGLYTHRTHRBB1 - 2442 - 245
22GLYGLYTHRTHRPP1 - 2442 - 245
13GLYGLYGLUGLUCC1 - 2403 - 242
23GLYGLYGLUGLUQQ1 - 2403 - 242
14ASPASPGLUGLUDD1 - 2429 - 250
24ASPASPGLUGLURR1 - 2429 - 250
15ASNASNILEILEEE3 - 2334 - 234
25ASNASNILEILESS3 - 2334 - 234
16THRTHRASNASNFF2 - 2446 - 248
26THRTHRASNASNTT2 - 2446 - 248
17GLYGLYGLNGLNGG2 - 24211 - 251
27TYRTYRGLNGLNUU3 - 24212 - 251
18THRTHRASPASPHH2 - 2221 - 221
28THRTHRASPASPVV2 - 2221 - 221
19SERSERASPASPII1 - 2042 - 205
29SERSERASPASPWW1 - 2042 - 205
110METMETPHEPHEJJ1 - 1951 - 195
210METMETPHEPHEXX1 - 1951 - 195
111THRTHRGLYGLYKK2 - 2121 - 211
211THRTHRGLYGLYYY2 - 2121 - 211
112GLNGLNASPASPLL1 - 2221 - 222
212GLNGLNASPASPZZ1 - 2221 - 222
113THRTHRLYSLYSMM1 - 23214 - 245
213THRTHRLYSLYSaAA1 - 23214 - 245
114THRTHRLEULEUNN1 - 1961 - 196
214THRTHRLEULEUbBA1 - 1961 - 196

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

NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(-0.999681, -0.004127, 0.024932), (-0.000341, -0.98428, -0.176612), (0.025269, -0.176564, 0.983965)67.28638, -288.72168, -26.34412

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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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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: 25013.355 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: 23224.146 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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Protein / Protein/peptide , 2 types, 6 molecules FTefgh

#15: Protein/peptide
Carfilzomib (Tellurophene-Tagged)


Mass: 940.592 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#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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Non-polymers , 4 types, 98 molecules

#16: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#17: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#18: Chemical
ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#19: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 83 / 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: 3.71 Å3/Da / Density % sol: 66.84 %
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: Jul 20, 2023
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: 3.15→30 Å / Num. obs: 177299 / % possible obs: 96.7 % / Redundancy: 3 % / Rmerge(I) obs: 0.122 / Net I/σ(I): 8.2
Reflection shellResolution: 3.15→3.25 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.682 / Mean I/σ(I) obs: 2 / Num. unique obs: 16172 / % possible all: 99.1

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
PDB_EXTRACTdata extraction
XDSdata reduction
XSCALEdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.15→30 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.926 / SU B: 46.339 / SU ML: 0.332 / Cross valid method: THROUGHOUT / ESU R Free: 0.393 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.22346 8857 5 %RANDOM
Rwork0.18493 ---
obs0.18685 168281 96.74 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 77.979 Å2
Baniso -1Baniso -2Baniso -3
1--0.07 Å2-0 Å2-1.26 Å2
2---3.81 Å2-0 Å2
3---3.63 Å2
Refinement stepCycle: 1 / Resolution: 3.15→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49507 0 59 83 49649
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0020.01350469
X-RAY DIFFRACTIONr_bond_other_d0.0010.01548026
X-RAY DIFFRACTIONr_angle_refined_deg1.2081.64768286
X-RAY DIFFRACTIONr_angle_other_deg1.1081.592110694
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.95356306
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.6822.7912530
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.325158738
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.12715284
X-RAY DIFFRACTIONr_chiral_restr0.0340.26666
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.0257244
X-RAY DIFFRACTIONr_gen_planes_other0.0010.0211348
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_it2.2687.45725313
X-RAY DIFFRACTIONr_mcbond_other2.2687.45725312
X-RAY DIFFRACTIONr_mcangle_it3.44611.17931588
X-RAY DIFFRACTIONr_mcangle_other3.44611.17931589
X-RAY DIFFRACTIONr_scbond_it2.0017.7325156
X-RAY DIFFRACTIONr_scbond_other27.7325154
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other3.05511.48836699
X-RAY DIFFRACTIONr_long_range_B_refined4.85185.00552508
X-RAY DIFFRACTIONr_long_range_B_other4.84985.00652504
X-RAY DIFFRACTIONr_rigid_bond_restr0.249398495
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
1010J3091tight positional00.05
1111K3299tight positional0.020.05
1212L3429tight positional00.05
1313M3614tight positional00.05
1414N2941tight positional00.05
11A3789tight thermal10.60.5
22B3750tight thermal10.070.5
33C3723tight thermal15.550.5
44D3568tight thermal11.770.5
55E3501tight thermal12.470.5
66F3733tight thermal11.690.5
77G3761tight thermal9.350.5
88H3428tight thermal8.110.5
99I3115tight thermal7.060.5
1010J3091tight thermal6.80.5
1111K3299tight thermal7.070.5
1212L3429tight thermal7.390.5
1313M3614tight thermal6.370.5
1414N2941tight thermal6.160.5
LS refinement shellResolution: 3.15→3.231 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.321 663 -
Rwork0.302 12611 -
obs--99.27 %
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)
10.1083-0.0550.03560.12090.00280.0182-0.0142-0.00380.0061-0.01130.0027-0.015-0.0068-0.0010.01150.178-0.004-0.02320.0031-0.00190.092867.0878-91.933246.0727
20.09960.04450.02970.08270.00430.15660.01030.01080.0126-0.0141-0.0105-0.00980.00090.0130.00010.1696-0.0011-0.02020.00550.0050.09759.8893-87.708316.3829
30.07650.04930.02720.0469-0.01840.09870.00050.0106-0.0061-0.00020.0036-0.0093-0.00320.008-0.00410.17430.0071-0.01890.0070.00230.094132.6486-87.2170.9716
40.0213-0.00070.00880.0602-0.00880.04360.00090.00530.00630.00140.00320.0287-0.00970.0006-0.0040.17090.0002-0.01680.00150.00380.08123.2899-89.90413.4631
50.1236-0.02540.07420.03490.03210.1392-0.0164-0.01640.0202-0.0092-0.00250.0218-0.0037-0.01850.01890.1665-0.0025-0.02220.0082-0.00120.0986-3.174-94.268345.452
60.10880.00120.03790.0168-0.01290.02830.0011-0.01440.01230.0113-0.00170.02160.0003-0.00160.00060.17430.0028-0.02230.004-0.00080.094615.2091-94.939669.7554
70.09920.0364-0.04710.0911-0.00730.11820.0104-0.02350.00340.0101-0.01660.0038-0.01460.00460.00620.1789-0.0023-0.01990.0071-0.00760.088447.6972-93.330671.1793
80.1071-0.0372-0.04290.03390.00230.0269-0.0085-0.00390.01850.01590.0023-0.0279-0.01180.0060.00620.1712-0.0068-0.02520.0128-0.00030.094267.5294-130.033647.9711
90.12710.0134-0.03030.34940.06830.11450.00710.0050.0057-0.0252-0.0007-0.016-0.00860.0103-0.00640.173-0.0019-0.02140.00680.00240.094468.5701-127.357320.771
100.18820.0995-0.02070.2730.07090.15470.01160.02130.0126-0.0297-0.0012-0.0074-0.0091-0.0074-0.01040.17130.0008-0.02140.00510.00080.086445.0069-126.4072-0.7829
110.13760.12690.04650.32030.03680.1023-0.00170.02980.0144-0.01380.01130.0338-0.0075-0.0002-0.00950.1710.0032-0.02530.00920.00080.087911.1782-130.76972.5221
120.1233-0.01160.06250.15480.12350.14530.0015-0.01670.0085-0.0014-0.00670.02220.0109-0.01440.00530.17410.0014-0.0220.00930.00620.0883-4.3814-134.198728.4088
130.0153-0.03360.00060.3256-0.01290.0313-0.0014-0.0130.0110.008-0.00280.01330.00420.00490.00420.17330.0013-0.02120.0173-0.00080.09557.807-137.798860.307
140.2561-0.0671-0.15220.23280.14740.18260.005-0.03220.00020.04310.00350.00650.00220.0021-0.00850.1734-0.0017-0.02430.0111-0.00320.075139.8067-133.957570.9547
150.16010.0162-0.10570.101-00.0806-0.01480.0054-0.0119-0.01080.00650.01610.0239-0.01070.00830.1707-0.0057-0.02960.00750.00580.08831.9613-206.480436.4958
160.1706-0.02730.03860.0084-0.01180.13030.00080.0046-0.0016-0.0084-0.0015-0.01350.0135-0.01290.00060.1696-0.005-0.0250.0037-0.00290.09168.4307-205.20216.4359
170.0195-0.0094-0.0230.01870.01270.0280.00540.0094-0.0094-0.0227-0.01710.0176-0.0006-0.01330.01170.17070.0067-0.01990.0156-0.00820.090335.7409-203.1634-9.4508
180.03250.0306-0.00490.08540.00360.0138-0.0116-0.0009-0.0054-0.0058-0.0036-0.01410.01130.00950.01520.1680.0113-0.02190.0155-0.00910.095365.1992-202.67433.0305
190.11870.0449-0.05440.0705-0.06050.10190.00780.0127-0.07650.0096-0.0105-0.0506-0.00770.0050.00270.16720.0034-0.02810.0056-0.00240.110972.1941-203.896534.9744
200.1330.0582-0.01350.0264-0.00460.00910.0221-0.0104-0.02770.0011-0.006-0.01510.0085-0.0029-0.01610.179-0.0036-0.02950.00380.00560.095954.2392-207.583259.2622
210.1195-0.022-0.06540.1102-0.06110.0962-0.0041-0.0075-0.01270.0151-0.00130.01080.0060.00820.00540.1744-0.0004-0.02840.00120.00460.09421.8121-209.621460.9246
220.05430.01780.01530.0440.01260.0094-0.0011-0.0118-0.00730.01160.00160.01660.0217-0.0068-0.00050.1735-0.0081-0.02150.01290.00750.09341.6223-169.291445.0626
230.1996-0.01110.01060.318-0.05070.0745-0.0006-0.0084-0.0178-0.0250.00990.0334-0.0004-0.0083-0.00930.1757-0.001-0.02460.00270.00170.08770.129-167.084917.7875
240.15220.0496-0.05210.1944-0.01830.10760.00160.009-0.0082-0.0289-0.01650.01220.01260.00650.0150.1720.0014-0.02880.0037-0.00210.092823.3381-164.1609-3.9952
250.10410.18230.01790.33410.04270.0886-0.00590.0121-0.0069-0.02880.0099-0.01950.02030.0075-0.0040.17270.0127-0.01850.0127-0.00060.093257.2376-160.428-0.5267
260.0689-0.0238-0.00740.1549-0.07910.1357-0.0039-0.0093-0.012-0.0076-0.0021-0.0332-0.01250.00430.0060.17670.003-0.02110.0065-0.00540.09173.1894-161.612825.2785
270.1008-0.02680.01730.23360.06550.027-0.0049-0.0168-0.0110.00820.0026-0.00680.0091-0.00510.00230.1772-0.001-0.02620.00490.00340.095561.5465-163.724157.5242
280.2206-0.03630.06630.2714-0.13110.2176-0.0033-0.02630.00420.03790.014-0.01210.0088-0.0213-0.01060.1626-0.0075-0.02540.00440.0010.087729.7467-169.460367.894
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 DIFFRACTION8H2 - 222
9X-RAY DIFFRACTION9I1 - 204
10X-RAY DIFFRACTION10J1 - 195
11X-RAY DIFFRACTION11K2 - 212
12X-RAY DIFFRACTION12L1 - 222
13X-RAY DIFFRACTION13M1 - 233
14X-RAY DIFFRACTION14N1 - 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 DIFFRACTION21U3 - 242
22X-RAY DIFFRACTION22V2 - 222
23X-RAY DIFFRACTION23W1 - 204
24X-RAY DIFFRACTION24X1 - 195
25X-RAY DIFFRACTION25Y2 - 212
26X-RAY DIFFRACTION26Z1 - 222
27X-RAY DIFFRACTION27a1 - 233
28X-RAY DIFFRACTION28b1 - 196

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