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- PDB-4hnp: Crystal structure of yeast 20S proteasome in complex with vinylke... -

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Basic information

Entry
Database: PDB / ID: 4hnp
TitleCrystal structure of yeast 20S proteasome in complex with vinylketone carmaphycin analogue VNK1
Components(Proteasome component ...) x 14
KeywordsHYDROLASE/HYDROLASE INHIBITOR / proteasome / inhibitor / carmaphycin / epoxyketone / vinylketone / HYDROLASE / 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
N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPT-1-EN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE / N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE / Chem-ONK / Chem-VNK / 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 ...N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPT-1-EN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE / N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE / Chem-ONK / Chem-VNK / 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 S288c (yeast)
Saccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsTrivella, D.B.B. / Stein, M. / Groll, M.
CitationJournal: Chem.Biol. / Year: 2014
Title: Enzyme inhibition by hydroamination: design and mechanism of a hybrid carmaphycin-syringolin enone proteasome inhibitor.
Authors: Trivella, D.B. / Pereira, A.R. / Stein, M.L. / Kasai, Y. / Byrum, T. / Valeriote, F.A. / Tantillo, D.J. / Groll, M. / Gerwick, W.H. / Moore, B.S.
History
DepositionOct 20, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 29, 2014Provider: repository / Type: Initial release
Revision 1.1Jul 2, 2014Group: Database references

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Proteasome component Y7
B: Proteasome component Y13
C: Proteasome component PRE6
D: Proteasome component PUP2
E: Proteasome component PRE5
F: Proteasome component C1
G: Proteasome component C7-alpha
H: Proteasome component PUP1
I: Proteasome component PUP3
J: Proteasome component C11
K: Proteasome component PRE2
L: Proteasome component C5
M: Proteasome component PRE4
N: Proteasome component PRE3
O: Proteasome component Y7
P: Proteasome component Y13
Q: Proteasome component PRE6
R: Proteasome component PUP2
S: Proteasome component PRE5
T: Proteasome component C1
U: Proteasome component C7-alpha
V: Proteasome component PUP1
W: Proteasome component PUP3
X: Proteasome component C11
Y: Proteasome component PRE2
Z: Proteasome component C5
a: Proteasome component PRE4
b: Proteasome component PRE3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)707,27934
Polymers704,20628
Non-polymers3,0726
Water13,511750
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area120640 Å2
ΔGint-367 kcal/mol
Surface area218290 Å2
MethodPISA
Unit cell
Length a, b, c (Å)135.850, 301.360, 144.460
Angle α, β, γ (deg.)90.000, 112.820, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21O
12J
22X
13K
23Y
14L
24Z
15M
25a
16N
26b
17B
27P
18C
28Q
19D
29R
110E
210S
111F
211T
112G
212U
113H
213V
114I
214W

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1114A1 - 250
2114O1 - 250
1124J1 - 198
2124X1 - 198
1134K1 - 222
2134Y1 - 222
1144L1 - 222
2144Z1 - 222
1154M1 - 233
2154a1 - 233
1164N1 - 196
2164b1 - 196
1174B1 - 244
2174P1 - 244
1184C1 - 241
2184Q1 - 241
1194D1 - 242
2194R1 - 242
11104E1 - 233
21104S1 - 233
11114F1 - 244
21114T1 - 244
11124G1 - 243
21124U1 - 243
11134H1 - 222
21134V1 - 222
11144I1 - 204
21144W1 - 204

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 component ... , 14 types, 28 molecules AOBPCQDRESFTGUHVIWJXKYLZMaNb

#1: Protein Proteasome component Y7 / / Macropain subunit Y7 / Multicatalytic endopeptidase complex subunit Y7 / Proteinase YSCE subunit 7


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


Mass: 27050.416 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23638, proteasome endopeptidase complex
#3: Protein Proteasome component PRE6 / / Macropain subunit PRE6 / Multicatalytic endopeptidase complex subunit PRE6 / Proteinase YSCE subunit PRE6


Mass: 26903.330 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P40303, proteasome endopeptidase complex
#4: Protein Proteasome component PUP2 / / Macropain subunit PUP2 / Multicatalytic endopeptidase complex subunit PUP2 / Proteinase YSCE subunit PUP2


Mass: 26544.789 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P32379, proteasome endopeptidase complex
#5: Protein Proteasome component PRE5 / / Macropain subunit PRE5 / Multicatalytic endopeptidase complex subunit PRE5 / Proteinase YSCE subunit PRE5


Mass: 25502.805 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P40302, proteasome endopeptidase complex
#6: Protein Proteasome component C1 / / Macropain subunit C1 / Multicatalytic endopeptidase complex subunit C1 / Proteinase YSCE subunit 1


Mass: 26892.482 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P21242, proteasome endopeptidase complex
#7: Protein Proteasome component C7-alpha / / Macropain subunit C7-alpha / Multicatalytic endopeptidase complex C7 / Proteasome component Y8 / ...Macropain subunit C7-alpha / Multicatalytic endopeptidase complex C7 / Proteasome component Y8 / Proteinase YSCE subunit 7 / SCL1 suppressor protein


Mass: 27316.037 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P21243, proteasome endopeptidase complex
#8: Protein Proteasome component PUP1 / / Macropain subunit PUP1 / Multicatalytic endopeptidase complex subunit PUP1 / Proteinase YSCE subunit PUP1


Mass: 23987.254 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P25043, proteasome endopeptidase complex
#9: Protein Proteasome component PUP3 / / Macropain subunit PUP3 / Multicatalytic endopeptidase complex subunit PUP3


Mass: 22496.645 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 component C11 / / Macropain subunit C11 / Multicatalytic endopeptidase complex subunit C11 / Proteinase YSCE subunit 11


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


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


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


Mass: 25945.496 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae S288c (yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P30657, proteasome endopeptidase complex
#14: Protein Proteasome component PRE3 / / Macropain subunit PRE3 / Multicatalytic endopeptidase complex subunit 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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Non-polymers , 3 types, 756 molecules

#15: Chemical ChemComp-ONK / N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide / vinylketone carmaphycin analogue VNK1, single bound form


Type: peptide-like, Peptide-like / Class: Inhibitor / Mass: 510.710 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H50N4O5
Details: vinylketone carmaphycin analogue VNK1, single bound form
References: N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPT-1-EN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE
#16: Chemical
ChemComp-VNK / N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide / vinylketone carmaphycin analogue VNK1, double bound form


Type: Peptide-like / Class: Inhibitor / Mass: 512.726 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C27H52N4O5
Details: vinylketone carmaphycin analogue VNK1, double bound form
References: N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE
#17: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 750 / Source method: isolated from a natural source / Formula: H2O

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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: 3.87 Å3/Da / Density % sol: 68.22 %
Crystal growTemperature: 297 K / Method: vapor diffusion / pH: 7.5
Details: 30 mM of magnesium acetate, 100 mM of MES (pH 7.2) and 12% of MPD, vapor diffusion, temperature 297K

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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: Jun 2, 2012
RadiationMonochromator: Double Multilayer Monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.8→48.42 Å / Num. obs: 257429 / % possible obs: 98.2 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 56.903 Å2 / Rmerge(I) obs: 0.096 / Net I/σ(I): 8.76
Reflection shell

Diffraction-ID: 1

Resolution (Å)Highest resolution (Å)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. unique obs% possible all
2.8-2.90.4852.56823612562897.8
2.9-30.3793.08741542235598.4
3-3.10.2933.84675841969898.7
3.1-3.50.1765.621896995781098.3
3.5-40.1059.381442504355598.3
4-50.07313.511407634315698.3
5-60.06815.15651721916798.5
6-100.06216.5662692043897.3
10-200.05917.8115761496896.7
20-400.0619.23215261695.1
400.06917.61143836.9

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
REFMAC5.5.0109refinement
PDB_EXTRACT3.11data extraction
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→48.42 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.923 / Occupancy max: 1 / Occupancy min: 1 / SU B: 32.038 / SU ML: 0.273 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.633 / ESU R Free: 0.311 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.2389 12815 5 %RANDOM
Rwork0.2031 ---
obs0.2048 257418 98.31 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso max: 160.5 Å2 / Biso mean: 65.0692 Å2 / Biso min: 20 Å2
Baniso -1Baniso -2Baniso -3
1-2.94 Å20 Å2-1.91 Å2
2---7.77 Å20 Å2
3---3.35 Å2
Refinement stepCycle: LAST / Resolution: 2.8→48.42 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49538 0 216 750 50504
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.02250652
X-RAY DIFFRACTIONr_angle_refined_deg0.951.96868534
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.91256333
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.87724.4082264
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.433158771
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.03415288
X-RAY DIFFRACTIONr_chiral_restr0.0620.27717
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.02138080
X-RAY DIFFRACTIONr_mcbond_it0.1621.531473
X-RAY DIFFRACTIONr_mcangle_it0.315250634
X-RAY DIFFRACTIONr_scbond_it0.435319179
X-RAY DIFFRACTIONr_scangle_it0.7954.517900
Refine LS restraints NCS

Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Ens-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1A1907MEDIUM POSITIONAL0.150.5
1A1907MEDIUM THERMAL0.12
2J1585MEDIUM POSITIONAL0.180.5
2J1585MEDIUM THERMAL0.132
3K1680MEDIUM POSITIONAL0.140.5
3K1680MEDIUM THERMAL0.122
4L1757MEDIUM POSITIONAL0.140.5
4L1757MEDIUM THERMAL0.122
5M1824MEDIUM POSITIONAL0.150.5
5M1824MEDIUM THERMAL0.122
6N1548MEDIUM POSITIONAL0.140.5
6N1548MEDIUM THERMAL0.112
7B1904MEDIUM POSITIONAL0.170.5
7B1904MEDIUM THERMAL0.112
8C1890MEDIUM POSITIONAL0.180.5
8C1890MEDIUM THERMAL0.082
9D1861MEDIUM POSITIONAL0.190.5
9D1861MEDIUM THERMAL0.092
10E1795MEDIUM POSITIONAL0.150.5
10E1795MEDIUM THERMAL0.092
11F1896MEDIUM POSITIONAL0.160.5
11F1896MEDIUM THERMAL0.112
12G1921MEDIUM POSITIONAL0.180.5
12G1921MEDIUM THERMAL0.12
13H1720MEDIUM POSITIONAL0.150.5
13H1720MEDIUM THERMAL0.112
14I1581MEDIUM POSITIONAL0.130.5
14I1581MEDIUM THERMAL0.122
LS refinement shellResolution: 2.8→2.872 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.355 981 -
Rwork0.315 17905 -
all-18886 -
obs--97.82 %
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)
12.5443-0.76340.67872.2149-0.24421.383-0.0694-0.1440.08550.42650.0262-0.5363-0.24720.1880.04320.3759-0.1375-0.05460.2447-0.0420.312967.4845-92.526545.7949
21.60030.3253-0.05963.15580.18312.189-0.1129-0.04330.1449-0.19710.0651-0.6523-0.26920.49950.04780.3309-0.0660.10330.31390.08330.232859.8558-88.313316.203
31.53920.2041-0.01262.87930.20322.4375-0.02720.37760.3955-0.63090.1603-0.1218-0.41660.2689-0.13310.4355-0.00620.02280.29840.13160.288232.3976-87.68510.6166
41.73310.4184-0.89182.51380.20110.70780.00670.00690.2445-0.1918-0.02480.4705-0.20380.05630.01820.30630.1114-0.10330.26440.13040.55223.8586-90.698414.2644
51.02050.33370.5281.16690.33881.839-0.0906-0.01030.28340.12590.01690.6699-0.3436-0.33610.07370.36260.12440.23240.3550.00060.708-2.456-94.174445.6208
62.2820.32990.10360.9254-0.12951.7579-0.0208-0.38820.2890.4780.06460.4035-0.1741-0.4063-0.04370.62640.04470.34860.3753-0.10320.28515.9972-94.995169.7279
71.8392-0.056-0.3221.85610.26631.73260.0342-0.36980.09480.6522-0.04-0.1917-0.22190.04770.00580.6601-0.0926-0.03370.2327-0.09780.155348.2753-93.5570.9643
80.6855-0.1567-0.21140.95020.54490.59330.10720.04880.03860.2678-0.0078-0.526-0.01320.147-0.09940.2993-0.0965-0.20210.26530.05120.485567.7324-130.497148.0029
90.7378-0.3563-0.21562.44370.5451.69870.05730.0504-0.03030.0212-0.073-0.709-0.09050.15860.01570.1247-0.02880.09220.24840.02780.367468.5563-128.146620.6605
102.477-0.08220.52973.38080.18270.5796-0.02040.2755-0.0477-0.5970.0742-0.15360.04620.007-0.05380.360.01150.11870.28510.01540.050145.016-127.1019-1.2018
111.28140.67340.10542.1980.6581.1340.01110.28240.0233-0.53480.11290.4655-0.0985-0.0742-0.1240.23410.0363-0.21160.24960.07980.279511.1401-131.48672.2368
121.0490.36350.27461.27430.09420.78050.074-0.04160.03930.00570.02310.5946-0.0397-0.17-0.09720.06850.05940.01610.25140.06190.5191-3.9542-134.575628.6118
131.4511-0.3770.13652.0149-0.01520.94360.1153-0.18050.01050.552-0.03920.4438-0.0115-0.1523-0.07610.3333-0.02670.27520.2755-0.00370.23818.105-137.996460.3712
141.90250.2666-0.10782.4054-0.04410.74980.1206-0.18490.03080.6044-0.0034-0.0857-0.13850.0201-0.11720.5953-0.089-0.03510.2272-0.01510.025940.2471-134.524670.5182
152.49-0.6737-0.68142.55030.6371.3883-0.0852-0.0879-0.15140.35420.05060.5410.2606-0.25480.03460.3132-0.1207-0.17020.25280.11230.43221.8284-206.925936.7152
161.76670.68330.57262.7340.16962.4176-0.1381-0.0104-0.1148-0.15660.11150.47750.1169-0.38050.02660.3712-0.0405-0.19260.2644-0.07030.37118.5767-205.90036.6438
171.39720.30670.02131.8928-0.04382.28340.05150.5282-0.4008-0.82770.09020.25240.4514-0.2572-0.14160.75160.0513-0.12070.3942-0.20650.502435.9495-204.0726-9.5162
182.09140.31641.04292.9654-0.03320.59360.07090.0638-0.1173-0.4524-0.0723-0.2550.1981-0.00510.00140.53180.15120.18630.334-0.13220.478164.8715-203.20674.0034
190.95070.3166-0.43151.2171-0.97421.51870.0140.1281-0.3624-0.0717-0.0596-0.67410.3390.38570.04560.30710.1694-0.15760.421-0.12810.927871.8806-205.072335.2546
202.12040.42620.1841.66870.15041.90750.148-0.2328-0.48070.36750.0038-0.55390.19790.312-0.15180.48260.0192-0.35190.20810.12570.476753.9153-208.371759.4787
211.6337-0.18320.02712.4066-0.30651.9511-0.0241-0.2617-0.17960.54060.02590.18510.1521-0.0295-0.00170.4638-0.0499-0.14420.15570.10690.271621.8801-210.326361.0979
220.8291-0.11960.36021.0353-0.46510.45620.1422-0.0266-0.15380.11730.03160.55140.0907-0.1495-0.17380.2459-0.05140.08430.30950.02690.46931.7971-169.883145.4474
231.2379-0.31840.29172.5413-0.61151.61330.07650.0018-0.0238-0.04350.03390.63910.0838-0.1525-0.11040.138-0.0242-0.17910.19410.0060.42040.2641-167.51218.0201
242.4491-0.2669-0.30482.81270.01620.49910.02280.26940.0083-0.64510.03620.1656-0.01780.0493-0.0590.40740.0131-0.15010.276-0.02210.106723.3641-164.7435-4.2366
251.37360.84560.12262.9144-0.4541.0185-0.00070.2489-0.0495-0.63730.0834-0.44660.14220.1767-0.08260.28920.06990.20780.3279-0.06270.213357.2366-161.0979-0.7423
261.110.4592-0.24441.5798-0.06981.08240.07260.1079-0.07840.0132-0.0303-0.68250.01710.2305-0.04230.0290.07690.02060.3083-0.01320.533273.0582-162.419825.2893
271.2499-0.0273-0.01751.79750.23470.87460.0351-0.1768-0.12190.5638-0.0173-0.49650.01580.1116-0.01780.3331-0.0242-0.27870.19830.05820.274361.7548-164.436157.4823
281.9240.13340.06981.97180.65951.17980.1233-0.1816-0.11580.5944-0.0420.15450.1157-0.1-0.08130.5347-0.0773-0.02210.21160.06680.060529.8746-169.694267.5621
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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