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- PDB-7dui: Crystal structure of the Thermus thermophilus (HB8) 30S ribosomal... -

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Basic information

Entry
Database: PDB / ID: 7dui
TitleCrystal structure of the Thermus thermophilus (HB8) 30S ribosomal subunit with mRNA and cognate transfer RNA anticodon stem-loop and sisomicin derivative N1''PyrS bound
Components
  • (30S ribosomal protein ...) x 20
  • 30S Ribosomal RNA rRNA
  • RNA (5'-R(*GP*GP*GP*AP*UP*UP*GP*AP*AP*AP*AP*UP*CP*CP*C)-3')
  • RNA (5'-R(*UP*UP*UP*UP*UP*U)-3')
KeywordsRIBOSOME / 30S ribosomal subunit / Sisomicin / RNA structure / Thermus thermophilus / Antibiotic resistance / Decoding
Function / homology
Function and homology information


ribosomal small subunit biogenesis / ribosomal small subunit assembly / small ribosomal subunit / small ribosomal subunit rRNA binding / cytosolic small ribosomal subunit / tRNA binding / rRNA binding / ribosome / structural constituent of ribosome / ribonucleoprotein complex ...ribosomal small subunit biogenesis / ribosomal small subunit assembly / small ribosomal subunit / small ribosomal subunit rRNA binding / cytosolic small ribosomal subunit / tRNA binding / rRNA binding / ribosome / structural constituent of ribosome / ribonucleoprotein complex / translation / mRNA binding / zinc ion binding / metal ion binding / cytoplasm / cytosol
Similarity search - Function
30S ribosomal protein Thx / 30S ribosomal protein Thx / 30S ribosomal protein / Ribosomal protein S14, type Z / Ribosomal protein S14/S29 / Ribosomal protein S3, bacterial-type / Ribosomal protein S6, conserved site / Ribosomal protein S6 signature. / Ribosomal protein S19, bacterial-type / Ribosomal protein S7, bacterial/organellar-type ...30S ribosomal protein Thx / 30S ribosomal protein Thx / 30S ribosomal protein / Ribosomal protein S14, type Z / Ribosomal protein S14/S29 / Ribosomal protein S3, bacterial-type / Ribosomal protein S6, conserved site / Ribosomal protein S6 signature. / Ribosomal protein S19, bacterial-type / Ribosomal protein S7, bacterial/organellar-type / Ribosomal protein S11, bacterial-type / Ribosomal protein S13, bacterial-type / Ribosomal protein S20 / Ribosomal protein S20 superfamily / Ribosomal protein S20 / Ribosomal protein S9, bacterial/plastid / Ribosomal protein S4, bacterial-type / 30S ribosomal protein S17 / Ribosomal protein S5, bacterial-type / Ribosomal protein S6, plastid/chloroplast / Ribosomal protein S2, bacteria/mitochondria/plastid / Ribosomal protein S18, conserved site / Ribosomal protein S18 signature. / Ribosomal protein S16 / Ribosomal protein S16 / Ribosomal protein S16 domain superfamily / Ribosomal protein S15, bacterial-type / Ribosomal protein S6 / Ribosomal protein S6 / Ribosomal protein S6 superfamily / Ribosomal protein S12, bacterial-type / Translation elongation factor EF1B/ribosomal protein S6 / Ribosomal protein S18 / Ribosomal protein S18 / Ribosomal protein S18 superfamily / K Homology domain / K homology RNA-binding domain / Ribosomal protein S3, conserved site / Ribosomal protein S3 signature. / Ribosomal protein S10, conserved site / Ribosomal protein S10 signature. / Ribosomal protein S14, conserved site / Ribosomal protein S14 signature. / Ribosomal protein S2 signature 1. / KH domain / Type-2 KH domain profile. / K Homology domain, type 2 / : / Ribosomal protein S3, C-terminal / Ribosomal protein S3, C-terminal domain / Ribosomal protein S3, C-terminal domain superfamily / Ribosomal protein S15/S19, conserved site / Ribosomal protein S19 signature. / Ribosomal protein S10 / Ribosomal protein S19/S15 / Ribosomal protein S19/S15, superfamily / Ribosomal protein S19 / Ribosomal protein S2, conserved site / Ribosomal protein S5, N-terminal, conserved site / Ribosomal protein S5 signature. / Ribosomal protein S7, conserved site / Ribosomal protein S2 / Ribosomal protein S2, flavodoxin-like domain superfamily / Ribosomal protein S2 / Ribosomal protein S7 signature. / K homology domain superfamily, prokaryotic type / Ribosomal protein S17, conserved site / Ribosomal protein S17 signature. / S5 double stranded RNA-binding domain profile. / Ribosomal protein S5 / Ribosomal protein S5, N-terminal / Ribosomal protein S5, N-terminal domain / Ribosomal protein S5, C-terminal / Ribosomal protein S13, conserved site / Ribosomal protein S4/S9 N-terminal domain / Ribosomal protein S13 signature. / Ribosomal protein S5, C-terminal domain / Ribosomal protein S13 / 30s ribosomal protein S13, C-terminal / Ribosomal protein S13/S18 / Ribosomal protein S13 family profile. / Ribosomal protein S8 signature. / Ribosomal protein S4/S9 N-terminal domain / Ribosomal protein S4/S9, N-terminal / Ribosomal protein S4, conserved site / Ribosomal protein S4 signature. / Ribosomal protein S15 signature. / Ribosomal protein S14 / Ribosomal protein S14p/S29e / Ribosomal protein S4/S9 / K homology domain-like, alpha/beta / Ribosomal protein S8 / Ribosomal protein S8 superfamily / Ribosomal protein S8 / S4 RNA-binding domain profile. / Ribosomal S11, conserved site / Ribosomal protein S11 signature. / Ribosomal protein S10p/S20e / Ribosomal protein S11 / Ribosomal protein S10 domain
Similarity search - Domain/homology
Chem-HKO / RNA / RNA (> 10) / RNA (> 100) / RNA (> 1000) / Small ribosomal subunit protein uS12 / Small ribosomal subunit protein uS14 / Small ribosomal subunit protein uS8 / Small ribosomal subunit protein uS7 / Small ribosomal subunit protein uS17 ...Chem-HKO / RNA / RNA (> 10) / RNA (> 100) / RNA (> 1000) / Small ribosomal subunit protein uS12 / Small ribosomal subunit protein uS14 / Small ribosomal subunit protein uS8 / Small ribosomal subunit protein uS7 / Small ribosomal subunit protein uS17 / Small ribosomal subunit protein uS2 / Small ribosomal subunit protein uS3 / Small ribosomal subunit protein uS4 / Small ribosomal subunit protein uS9 / Small ribosomal subunit protein uS11 / Small ribosomal subunit protein uS13 / Small ribosomal subunit protein bS20 / Small ribosomal subunit protein uS10 / Small ribosomal subunit protein uS19 / Small ribosomal subunit protein uS5 / Small ribosomal subunit protein bTHX / Small ribosomal subunit protein uS15 / Small ribosomal subunit protein bS16 / Small ribosomal subunit protein bS6 / Small ribosomal subunit protein bS18
Similarity search - Component
Biological speciesThermus thermophilus HB8 (bacteria)
Thermus thermophilus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 3.62 Å
AuthorsDeMirci, H. / Destan, E.
Funding support United States, Turkey, 2items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States)1231306 United States
Other government118C270 Turkey
CitationJournal: to be published
Title: Crystal structure of the Thermus thermophilus (HB8) 30S ribosomal subunit with mRNA and cognate transfer RNA anticodon stem-loop and sisomicin derivative N1''PyrS bound
Authors: Demirci, H.
History
DepositionJan 9, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jan 12, 2022Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 30S Ribosomal RNA rRNA
B: 30S ribosomal protein S2
C: 30S ribosomal protein S3
D: 30S ribosomal protein S4
E: 30S ribosomal protein S5
F: 30S ribosomal protein S6
G: 30S ribosomal protein S7
H: 30S ribosomal protein S8
I: 30S ribosomal protein S9
J: 30S ribosomal protein S10
K: 30S ribosomal protein S11
L: 30S ribosomal protein S12
M: 30S ribosomal protein S13
N: 30S ribosomal protein S14 type Z
O: 30S ribosomal protein S15
P: 30S ribosomal protein S16
Q: 30S ribosomal protein S17
R: 30S ribosomal protein S18
S: 30S ribosomal protein S19
T: 30S ribosomal protein S20
U: 30S ribosomal protein Thx
Y: RNA (5'-R(*UP*UP*UP*UP*UP*U)-3')
W: RNA (5'-R(*GP*GP*GP*AP*UP*UP*GP*AP*AP*AP*AP*UP*CP*CP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)797,314275
Polymers790,54323
Non-polymers6,771252
Water4,306239
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: native gel electrophoresis
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area102770 Å2
ΔGint-768 kcal/mol
Surface area277860 Å2
Unit cell
Length a, b, c (Å)400.000, 400.000, 173.000
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212

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Components

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RNA chain , 3 types, 3 molecules AYW

#1: RNA chain 30S Ribosomal RNA rRNA


Mass: 494169.781 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8
#22: RNA chain RNA (5'-R(*UP*UP*UP*UP*UP*U)-3')


Mass: 1792.037 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria)
#23: RNA chain RNA (5'-R(*GP*GP*GP*AP*UP*UP*GP*AP*AP*AP*AP*UP*CP*CP*C)-3')


Mass: 4815.937 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria)

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30S ribosomal protein ... , 20 types, 20 molecules BCDEFGHIJKLMNOPQRSTU

#2: Protein 30S ribosomal protein S2


Mass: 29317.703 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80371
#3: Protein 30S ribosomal protein S3


Mass: 26751.076 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80372
#4: Protein 30S ribosomal protein S4


Mass: 24373.447 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80373
#5: Protein 30S ribosomal protein S5


Mass: 17583.416 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SHQ5
#6: Protein 30S ribosomal protein S6 / TS9


Mass: 11988.753 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SLP8
#7: Protein 30S ribosomal protein S7


Mass: 18050.973 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P17291
#8: Protein 30S ribosomal protein S8


Mass: 15868.570 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P0DOY9
#9: Protein 30S ribosomal protein S9


Mass: 14410.614 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80374
#10: Protein 30S ribosomal protein S10


Mass: 11954.968 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SHN7
#11: Protein 30S ribosomal protein S11


Mass: 13737.868 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80376
#12: Protein 30S ribosomal protein S12


Mass: 14966.846 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: A0A3P4AU90
#13: Protein 30S ribosomal protein S13


Mass: 14338.861 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80377
#14: Protein 30S ribosomal protein S14 type Z


Mass: 7158.725 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P0DOY6
#15: Protein 30S ribosomal protein S15


Mass: 10578.407 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SJ76
#16: Protein 30S ribosomal protein S16


Mass: 10409.983 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SJH3
#17: Protein 30S ribosomal protein S17


Mass: 12324.670 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P24321
#18: Protein 30S ribosomal protein S18


Mass: 10258.299 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SLQ0
#19: Protein 30S ribosomal protein S19


Mass: 10605.464 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SHP2
#20: Protein 30S ribosomal protein S20


Mass: 11736.143 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: P80380
#21: Protein/peptide 30S ribosomal protein Thx / S31


Mass: 3350.030 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q5SIH3

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Non-polymers , 4 types, 491 molecules

#24: Chemical ChemComp-HKO / N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide


Mass: 588.674 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C24H40N6O9S / Feature type: SUBJECT OF INVESTIGATION
#25: Chemical...
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 249 / Source method: obtained synthetically / Formula: Mg
#26: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#27: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 239 / 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: 4.46 Å3/Da / Density % sol: 72.44 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 17% MPD

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.9898 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jun 19, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9898 Å / Relative weight: 1
ReflectionResolution: 2.91→39.726 Å / Num. obs: 293124 / % possible obs: 96.5 % / Redundancy: 123.1 % / Biso Wilson estimate: 129.7 Å2 / Rmerge(I) obs: 0.755 / Net I/σ(I): 9.65
Reflection shellResolution: 2.91→2.98 Å / Redundancy: 67.19 % / Rmerge(I) obs: 7.152 / Mean I/σ(I) obs: 0.4 / Num. unique obs: 14334 / % possible all: 64.3

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Processing

Software
NameVersionClassification
PHENIXDEV-3318refinement
XDSdata reduction
XSCALEdata scaling
PDB_EXTRACT3.27data extraction
PHENIXphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 3.62→39.726 Å / SU ML: 0.4 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 23.39 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.213 1076 0.68 %
Rwork0.177 --
obs0.178 157796 99.5 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 157.7 Å2
Refinement stepCycle: LAST / Resolution: 3.62→39.726 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19088 32943 291 239 52561
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.62-3.78460.35171320.306719373X-RAY DIFFRACTION100
3.7846-3.9840.27151330.259119389X-RAY DIFFRACTION100
3.984-4.23330.24721340.222419502X-RAY DIFFRACTION100
4.2333-4.55980.25721330.203819345X-RAY DIFFRACTION99
4.5598-5.01780.17351350.167919556X-RAY DIFFRACTION100
5.0178-5.74210.21511350.158219676X-RAY DIFFRACTION100
5.7421-7.22730.18371350.167619688X-RAY DIFFRACTION99
7.2273-39.40.19931390.149120191X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.43350.1573-0.14970.5143-0.07340.3599-0.00120.0358-0.02950.18530.09940.13480.11520.0093-0.0891.01480.1350.10550.8935-0.04071.299143.451883.2591-12.8772
20.9967-0.25580.17850.6037-0.12860.31910.0438-0.59850.3580.27020.0377-0.1369-0.2190.0838-0.06771.1149-0.22180.13621.692-0.59441.4712221.8148129.04179.1284
32.20410.7582-0.87260.4365-0.4750.2959-0.3271-0.1433-0.5577-0.21510.2887-0.48890.2170.14390.03851.21420.16820.00581.2635-0.12951.4397164.290269.8378-26.4254
44.6666-0.51195.18344.3767-4.52369.37270.3238-1.2991-0.2101-0.26871.96162.009-1.0909-0.04-2.38122.0074-0.40360.66343.10280.52233.2237203.1462111.8377-33.5459
53.0686-3.263-1.92248.49616.22546.1165-0.4328-0.226-0.728-2.41460.6771-0.3886-0.39320.8171-0.23021.7332-0.08430.44841.08350.1571.9176155.0685157.7675-34.9226
66.453-0.76920.40249.15734.91116.98770.8744-0.02130.9176-1.5542-0.62950.7407-0.8984-1.4493-0.28941.4040.23390.33850.87130.20562.0589149.1206155.8587-27.7954
78.1036-5.038-3.57356.90414.39523.24170.8344-0.28212.55560.0414-0.3346-0.149-2.88861.3153-0.591.7524-0.19150.27781.0968-0.06291.919166.1817162.5102-19.4475
86.18434.12811.4896.9592-1.87522.36010.043-0.76710.42890.0280.01830.7759-0.8562-0.1447-0.0391.27670.04220.45841.066-0.54511.7324173.2996157.4212-7.3022
97.5052-4.32210.12058.5735-4.11392.6868-0.3909-0.67161.44610.52060.8819-0.7182-1.40141.6982-0.36871.9054-0.39120.40791.4744-0.73252.4604189.3375162.6662-5.2758
103.1211-0.10732.31445.3133-3.03923.46880.0717-0.03440.4178-0.92870.2151-0.7651-0.38480.2049-0.30171.50690.07580.63620.67-0.26042.1029159.3749156.3128-18.8197
115.50016.9465-5.14838.9853-6.77065.15361.7955-0.02732.5768-0.65960.50370.7825-3.0609-0.6561-2.26413.3604-0.02850.28191.18550.5393.2276162.1179174.7632-23.6811
123.4209-1.1716-1.70761.397-0.20811.818-0.2042-0.76640.67640.82740.2586-0.2358-0.0333-0.1203-0.02951.7286-0.05720.00992.0239-0.83471.3937204.5032141.464633.2259
131.0658-1.48811.59748.9699-0.93892.4701-0.2741-0.94310.33590.26260.51580.07870.0086-0.6957-0.27470.9163-0.04330.39012.2404-0.56611.4365189.2025133.290317.3012
148.231-4.912-3.21487.38710.22366.1801-0.04950.5877-0.79430.16271.2721.02751.2512-0.2942-1.22031.386-0.1587-0.02611.065-0.15481.4026154.4994110.550337.1386
157.32170.82621.96236.9731-3.43472.52110.6007-0.84611.06890.1842-0.2863-0.3705-0.45830.5631-0.25921.5759-0.02460.14671.0758-0.26311.163160.6418112.660524.8282
163.29472.3702-0.03894.4873-5.07599.18530.08060.0166-0.07350.84130.0069-0.14080.6332-0.4352-0.06011.53860.1440.38870.7706-0.21291.3348136.3385103.277430.6699
174.41731.5066-1.43237.6399-4.9423.25580.3128-1.64281.11933.17620.65751.5588-2.3852-0.0183-0.97131.81260.11220.34211.4428-0.23381.0743132.6044109.446747.4085
182.49030.69231.40178.5813-1.69262.53341.80721.70272.2653-0.3416-0.6293-0.6589-2.7244-1.1607-1.231.32580.301-0.0741.02020.19791.1762139.7737113.619723.1611
195.0389-1.5026-4.59325.99625.60597.4625-0.0688-1.68241.62241.7421-0.68480.5420.1542-0.0110.7571.1144-0.20190.01091.6445-0.43211.3855161.4613126.52747.9324
206.1551-5.0642-5.97987.73514.71675.8407-1.02290.3193-1.04020.4553-0.79580.8555-1.0813-1.55311.77631.06580.021-0.09671.9479-0.41411.6577183.3428122.4787-2.8045
216.847-4.6714-4.68265.7451.60447.78440.4674-1.68312.8189-0.28860.3544-0.0867-0.03080.4444-0.83090.9401-0.29040.1940.9521-0.56381.6625161.5277129.42584.3577
227.0904-4.16055.66839.43170.60239.5516-1.1291-0.84051.84941.58040.46720.7544-1.54240.5350.59151.7381-0.49340.67780.9917-0.39231.255167.2142133.17745.2254
235.08765.1389-1.51735.2898-2.08754.88621.427-0.08513.54130.2853-0.48862.7899-0.9425-0.1681-0.95971.10540.21730.30611.1848-0.16012.2614144.6954128.88340.2058
243.1581-2.14990.18954.82463.12423.7866-1.2371.9568-4.0973-0.3298-0.19660.42470.6808-1.24971.44480.91480.05380.03421.00110.00711.9254152.068119.6884-11.2287
256.8215-5.0169-2.59785.29353.53815.8652-1.1019-0.7602-0.73780.37410.37020.782-0.0191-0.53790.68081.35760.1470.5220.8151-0.32031.6804145.298116.32830.7164
267.3884-6.0297-2.02988.3296.67428.0397-0.1735-0.2548-0.65530.4686-0.2330.32390.62290.08990.30250.7675-0.24310.23070.9005-0.22980.9963152.9325120.3848-0.6342
275.4483-5.63926.16385.846-6.43248.2016-0.6801-0.00471.68211.2539-0.5118-0.8177-1.3278-1.03511.08511.33410.26550.26331.0645-0.29381.9918136.0405133.6238-9.4113
286.66621.0657-5.45628.48591.74288.6204-0.58261.245-0.4982-1.16970.07130.13910.41090.44950.51681.57-0.0119-0.15251.7613-0.10790.9103173.4741114.718-93.814
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1132.4821-1.61184.28271.2408-2.27568.74950.27650.0289-0.19340.00040.1840.57730.2111-0.168-0.46541.1556-0.07130.36160.71430.21371.68107.74641.8252-20.3642
1143.19124.3452-3.91316.103-5.47624.91451.54481.36611.10370.58670.96672.83030.99320.5647-2.51471.15910.002-0.18491.42970.22611.4513105.438751.8566-14.9923
1155.27475.15465.82485.12696.03439.4759-0.65411.04160.7158-0.3401-0.3739-0.3526-1.94642.7730.911.1168-0.32260.26351.3160.64442.1751102.915952.3014-31.8275
1168.2691-1.27354.62412.90641.153.8820.3295-0.6107-0.4037-0.5144-2.87723.13350.2828-2.6832.34131.1217-0.1825-0.01161.4838-0.13061.579392.294147.9194-39.8632
1177.6808-5.43863.77784.1825-1.039.9489-0.0941-0.241-0.29262.03390.33061.6759-0.97180.8404-0.19151.3067-0.22810.27281.3162-0.78492.4671250.5201123.94592.1745
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESSEQ 5:920)
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESSEQ 921:1400)
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESSEQ 1401:1532)
4X-RAY DIFFRACTION4CHAIN 'A' AND (RESSEQ 1533:1541)
5X-RAY DIFFRACTION5CHAIN 'B' AND (RESSEQ 7:25)
6X-RAY DIFFRACTION6CHAIN 'B' AND (RESSEQ 26:64)
7X-RAY DIFFRACTION7CHAIN 'B' AND (RESSEQ 65:86)
8X-RAY DIFFRACTION8CHAIN 'B' AND (RESSEQ 87:122)
9X-RAY DIFFRACTION9CHAIN 'B' AND (RESSEQ 123:148)
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESSEQ 149:226)
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESSEQ 227:240)
12X-RAY DIFFRACTION12CHAIN 'C' AND (RESSEQ 2:112)
13X-RAY DIFFRACTION13CHAIN 'C' AND (RESSEQ 113:207)
14X-RAY DIFFRACTION14CHAIN 'D' AND (RESSEQ 2:34)
15X-RAY DIFFRACTION15CHAIN 'D' AND (RESSEQ 35:67)
16X-RAY DIFFRACTION16CHAIN 'D' AND (RESSEQ 68:148)
17X-RAY DIFFRACTION17CHAIN 'D' AND (RESSEQ 149:181)
18X-RAY DIFFRACTION18CHAIN 'D' AND (RESSEQ 182:209)
19X-RAY DIFFRACTION19CHAIN 'E' AND (RESSEQ 5:14)
20X-RAY DIFFRACTION20CHAIN 'E' AND (RESSEQ 15:27)
21X-RAY DIFFRACTION21CHAIN 'E' AND (RESSEQ 28:50)
22X-RAY DIFFRACTION22CHAIN 'E' AND (RESSEQ 51:63)
23X-RAY DIFFRACTION23CHAIN 'E' AND (RESSEQ 64:79)
24X-RAY DIFFRACTION24CHAIN 'E' AND (RESSEQ 80:86)
25X-RAY DIFFRACTION25CHAIN 'E' AND (RESSEQ 87:103)
26X-RAY DIFFRACTION26CHAIN 'E' AND (RESSEQ 104:140)
27X-RAY DIFFRACTION27CHAIN 'E' AND (RESSEQ 141:154)
28X-RAY DIFFRACTION28CHAIN 'F' AND (RESSEQ 1:32)
29X-RAY DIFFRACTION29CHAIN 'F' AND (RESSEQ 33:92)
30X-RAY DIFFRACTION30CHAIN 'F' AND (RESSEQ 93:101)
31X-RAY DIFFRACTION31CHAIN 'G' AND (RESSEQ 2:11)
32X-RAY DIFFRACTION32CHAIN 'G' AND (RESSEQ 12:20)
33X-RAY DIFFRACTION33CHAIN 'G' AND (RESSEQ 21:52)
34X-RAY DIFFRACTION34CHAIN 'G' AND (RESSEQ 53:57)
35X-RAY DIFFRACTION35CHAIN 'G' AND (RESSEQ 58:79)
36X-RAY DIFFRACTION36CHAIN 'G' AND (RESSEQ 80:92)
37X-RAY DIFFRACTION37CHAIN 'G' AND (RESSEQ 93:109)
38X-RAY DIFFRACTION38CHAIN 'G' AND (RESSEQ 110:129)
39X-RAY DIFFRACTION39CHAIN 'G' AND (RESSEQ 130:144)
40X-RAY DIFFRACTION40CHAIN 'G' AND (RESSEQ 145:156)
41X-RAY DIFFRACTION41CHAIN 'H' AND (RESSEQ 1:18)
42X-RAY DIFFRACTION42CHAIN 'H' AND (RESSEQ 19:29)
43X-RAY DIFFRACTION43CHAIN 'H' AND (RESSEQ 30:41)
44X-RAY DIFFRACTION44CHAIN 'H' AND (RESSEQ 42:53)
45X-RAY DIFFRACTION45CHAIN 'H' AND (RESSEQ 54:62)
46X-RAY DIFFRACTION46CHAIN 'H' AND (RESSEQ 63:72)
47X-RAY DIFFRACTION47CHAIN 'H' AND (RESSEQ 73:85)
48X-RAY DIFFRACTION48CHAIN 'H' AND (RESSEQ 86:95)
49X-RAY DIFFRACTION49CHAIN 'H' AND (RESSEQ 96:100)
50X-RAY DIFFRACTION50CHAIN 'H' AND (RESSEQ 101:106)
51X-RAY DIFFRACTION51CHAIN 'H' AND (RESSEQ 107:116)
52X-RAY DIFFRACTION52CHAIN 'H' AND (RESSEQ 117:127)
53X-RAY DIFFRACTION53CHAIN 'H' AND (RESSEQ 128:138)
54X-RAY DIFFRACTION54CHAIN 'I' AND (RESSEQ 2:25)
55X-RAY DIFFRACTION55CHAIN 'I' AND (RESSEQ 26:32)
56X-RAY DIFFRACTION56CHAIN 'I' AND (RESSEQ 33:53)
57X-RAY DIFFRACTION57CHAIN 'I' AND (RESSEQ 54:88)
58X-RAY DIFFRACTION58CHAIN 'I' AND (RESSEQ 89:97)
59X-RAY DIFFRACTION59CHAIN 'I' AND (RESSEQ 98:117)
60X-RAY DIFFRACTION60CHAIN 'I' AND (RESSEQ 118:128)
61X-RAY DIFFRACTION61CHAIN 'J' AND (RESSEQ 3:29)
62X-RAY DIFFRACTION62CHAIN 'J' AND (RESSEQ 30:42)
63X-RAY DIFFRACTION63CHAIN 'J' AND (RESSEQ 43:47)
64X-RAY DIFFRACTION64CHAIN 'J' AND (RESSEQ 48:70)
65X-RAY DIFFRACTION65CHAIN 'J' AND (RESSEQ 71:78)
66X-RAY DIFFRACTION66CHAIN 'J' AND (RESSEQ 79:85)
67X-RAY DIFFRACTION67CHAIN 'J' AND (RESSEQ 86:93)
68X-RAY DIFFRACTION68CHAIN 'J' AND (RESSEQ 94:100)
69X-RAY DIFFRACTION69CHAIN 'K' AND (RESSEQ 11:34)
70X-RAY DIFFRACTION70CHAIN 'K' AND (RESSEQ 35:57)
71X-RAY DIFFRACTION71CHAIN 'K' AND (RESSEQ 58:75)
72X-RAY DIFFRACTION72CHAIN 'K' AND (RESSEQ 76:100)
73X-RAY DIFFRACTION73CHAIN 'K' AND (RESSEQ 101:110)
74X-RAY DIFFRACTION74CHAIN 'K' AND (RESSEQ 111:126)
75X-RAY DIFFRACTION75CHAIN 'L' AND (RESSEQ 5:32)
76X-RAY DIFFRACTION76CHAIN 'L' AND (RESSEQ 33:128)
77X-RAY DIFFRACTION77CHAIN 'M' AND (RESSEQ 2:14)
78X-RAY DIFFRACTION78CHAIN 'M' AND (RESSEQ 15:21)
79X-RAY DIFFRACTION79CHAIN 'M' AND (RESSEQ 22:61)
80X-RAY DIFFRACTION80CHAIN 'M' AND (RESSEQ 62:83)
81X-RAY DIFFRACTION81CHAIN 'M' AND (RESSEQ 84:93)
82X-RAY DIFFRACTION82CHAIN 'M' AND (RESSEQ 94:119)
83X-RAY DIFFRACTION83CHAIN 'N' AND (RESSEQ 2:11)
84X-RAY DIFFRACTION84CHAIN 'N' AND (RESSEQ 12:16)
85X-RAY DIFFRACTION85CHAIN 'N' AND (RESSEQ 17:24)
86X-RAY DIFFRACTION86CHAIN 'N' AND (RESSEQ 25:29)
87X-RAY DIFFRACTION87CHAIN 'N' AND (RESSEQ 30:61)
88X-RAY DIFFRACTION88CHAIN 'O' AND (RESSEQ 2:15)
89X-RAY DIFFRACTION89CHAIN 'O' AND (RESSEQ 16:49)
90X-RAY DIFFRACTION90CHAIN 'O' AND (RESSEQ 50:73)
91X-RAY DIFFRACTION91CHAIN 'O' AND (RESSEQ 74:88)
92X-RAY DIFFRACTION92CHAIN 'P' AND (RESSEQ 1:19)
93X-RAY DIFFRACTION93CHAIN 'P' AND (RESSEQ 20:43)
94X-RAY DIFFRACTION94CHAIN 'P' AND (RESSEQ 44:52)
95X-RAY DIFFRACTION95CHAIN 'P' AND (RESSEQ 53:62)
96X-RAY DIFFRACTION96CHAIN 'P' AND (RESSEQ 63:83)
97X-RAY DIFFRACTION97CHAIN 'Q' AND (RESSEQ 2:17)
98X-RAY DIFFRACTION98CHAIN 'Q' AND (RESSEQ 18:82)
99X-RAY DIFFRACTION99CHAIN 'Q' AND (RESSEQ 83:100)
100X-RAY DIFFRACTION100CHAIN 'R' AND (RESSEQ 19:23)
101X-RAY DIFFRACTION101CHAIN 'R' AND (RESSEQ 24:28)
102X-RAY DIFFRACTION102CHAIN 'R' AND (RESSEQ 29:36)
103X-RAY DIFFRACTION103CHAIN 'R' AND (RESSEQ 37:43)
104X-RAY DIFFRACTION104CHAIN 'R' AND (RESSEQ 44:52)
105X-RAY DIFFRACTION105CHAIN 'R' AND (RESSEQ 53:76)
106X-RAY DIFFRACTION106CHAIN 'R' AND (RESSEQ 77:88)
107X-RAY DIFFRACTION107CHAIN 'S' AND (RESSEQ 2:12)
108X-RAY DIFFRACTION108CHAIN 'S' AND (RESSEQ 13:25)
109X-RAY DIFFRACTION109CHAIN 'S' AND (RESSEQ 26:35)
110X-RAY DIFFRACTION110CHAIN 'S' AND (RESSEQ 36:40)
111X-RAY DIFFRACTION111CHAIN 'S' AND (RESSEQ 41:70)
112X-RAY DIFFRACTION112CHAIN 'S' AND (RESSEQ 71:81)
113X-RAY DIFFRACTION113CHAIN 'T' AND (RESSEQ 8:66)
114X-RAY DIFFRACTION114CHAIN 'T' AND (RESSEQ 67:75)
115X-RAY DIFFRACTION115CHAIN 'T' AND (RESSEQ 76:91)
116X-RAY DIFFRACTION116CHAIN 'T' AND (RESSEQ 92:106)
117X-RAY DIFFRACTION117CHAIN 'U' AND (RESSEQ 2:8)

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