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- PDB-4x66: Crystal Structure of 30S ribosomal subunit from Thermus thermophilus -

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Basic information

Entry
Database: PDB / ID: 4x66
TitleCrystal Structure of 30S ribosomal subunit from Thermus thermophilus
Components
  • (30S ribosomal protein ...) x 20
  • 16S rRNA
  • RNA (5'-D(*AP*AP*(MA6)P*UP*UP*U)-3')
  • RNA (5'-D(P*GP*AP*CP*UP*(70U)P*UP*UP*(12A)P*AP*(PSU)P*C)-3')
KeywordsRibosome/antibiotic / 30S ribosomal subunit m6A decoding mRNA modification / Ribosome-antibiotic complex
Function / homology
Function and homology information


small ribosomal subunit / tRNA binding / rRNA binding / ribosome / structural constituent of ribosome / ribonucleoprotein complex / translation / mRNA binding / zinc ion binding / metal ion binding / cytoplasm
Similarity search - Function
Ribosomal protein S4/S9, N-terminal domain / Ribosomal Protein S4 Delta 41; Chain A, domain 1 / S16 Ribosomal Protein; Chain: A; / Ribosomal protein S16 / Ribosomal protein S18 / 30s Ribosomal Protein S18 / 30s ribosomal protein s13; domain 2 / Ribosomal protein S13/S18, C-terminal domain / Ribosomal protein S20 / 30s Ribosomal Protein S19; Chain A ...Ribosomal protein S4/S9, N-terminal domain / Ribosomal Protein S4 Delta 41; Chain A, domain 1 / S16 Ribosomal Protein; Chain: A; / Ribosomal protein S16 / Ribosomal protein S18 / 30s Ribosomal Protein S18 / 30s ribosomal protein s13; domain 2 / Ribosomal protein S13/S18, C-terminal domain / Ribosomal protein S20 / 30s Ribosomal Protein S19; Chain A / Ribosomal protein S19/S15 / Ribosomal protein S3, C-terminal domain / Ribosomal Protein S14/S29 / 30s Ribosomal Protein S14; Chain N / Ribosomal Protein S8; Chain: A, domain 1 - #30 / RNA-binding S4 domain / Ribosomal Protein S7 / Ribosomal protein S7/S5 / Ribosomal protein S6/Translation elongation factor EF1B / Ribosomal protein S3 C-terminal domain / Helix hairpin bin / Dna Ligase; domain 1 - #10 / Ribosomal protein S11/S14 / Ribosomal protein S10 / Structural Genomics Hypothetical 15.5 Kd Protein In mrcA-pckA Intergenic Region; Chain A / S15/NS1, RNA-binding / K homology (KH) domain / Double Stranded RNA Binding Domain - #20 / Helicase, Ruva Protein; domain 3 - #50 / Glucose-6-phosphate isomerase like protein; domain 1 / Ribosomal Protein S8; Chain: A, domain 1 / Ribosomal Protein S5; domain 2 - #10 / 30S ribosomal protein Thx / 30S ribosomal protein Thx / 30S ribosomal protein / GMP Synthetase; Chain A, domain 3 / Ribosomal Protein S5; domain 2 / Double Stranded RNA Binding Domain / Ribosomal protein S14, type Z / Helicase, Ruva Protein; domain 3 / Nucleic acid-binding proteins / Dna Ligase; domain 1 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / 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 S14, conserved site / Ribosomal protein S10, conserved site / : / K Homology domain, type 2 / Ribosomal protein S3, C-terminal / Ribosomal protein S3, C-terminal domain superfamily / Ribosomal protein S15/S19, conserved site / KH domain / Ribosomal protein S19/S15 / Ribosomal protein S19/S15, superfamily / Ribosomal protein S10 / Ribosomal protein S3, C-terminal domain / Few Secondary Structures / Irregular / Ribosomal protein S3 signature. / Ribosomal protein S10 signature. / Ribosomal protein S14 signature. / Ribosomal protein S7, conserved site / Ribosomal protein S17, conserved site / K homology domain superfamily, prokaryotic type / Ribosomal protein S19 / Ribosomal protein S2 signature 1. / Ribosomal protein S13, conserved site
Similarity search - Domain/homology
: / PAROMOMYCIN / : / RNA / RNA (> 10) / RNA (> 100) / RNA (> 1000) / Small ribosomal subunit protein uS14 / Small ribosomal subunit protein uS17 / Small ribosomal subunit protein uS8 ...: / PAROMOMYCIN / : / RNA / RNA (> 10) / RNA (> 100) / RNA (> 1000) / Small ribosomal subunit protein uS14 / Small ribosomal subunit protein uS17 / Small ribosomal subunit protein uS8 / Small ribosomal subunit protein uS7 / 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 uS12 / Small ribosomal subunit protein uS10 / Small ribosomal subunit protein uS19 / 30S ribosomal protein S17 / 30S ribosomal protein S14 type Z / 30S ribosomal protein S8 / 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 / Resolution: 3.446 Å
AuthorsDemirci, H. / Chen, J. / Choi, J. / Soltis, M. / Puglisi, J.D.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM51266 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM099687 United States
CitationJournal: Nat.Struct.Mol.Biol. / Year: 2016
Title: N(6)-methyladenosine in mRNA disrupts tRNA selection and translation-elongation dynamics.
Authors: Choi, J. / Ieong, K.W. / Demirci, H. / Chen, J. / Petrov, A. / Prabhakar, A. / O'Leary, S.E. / Dominissini, D. / Rechavi, G. / Soltis, S.M. / Ehrenberg, M. / Puglisi, J.D.
History
DepositionDec 6, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 18, 2015Provider: repository / Type: Initial release
Revision 1.1Jan 13, 2016Group: Database references
Revision 1.2Jan 27, 2016Group: Database references
Revision 1.3Feb 10, 2016Group: Database references
Revision 1.4Sep 6, 2017Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list
Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 2.0Dec 25, 2019Group: Author supporting evidence / Polymer sequence / Category: entity_poly / pdbx_audit_support
Item: _entity_poly.pdbx_seq_one_letter_code_can / _pdbx_audit_support.funding_organization

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 16S 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
a: RNA (5'-D(*AP*AP*(MA6)P*UP*UP*U)-3')
b: RNA (5'-D(P*GP*AP*CP*UP*(70U)P*UP*UP*(12A)P*AP*(PSU)P*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)785,899378
Polymers772,96023
Non-polymers12,939355
Water4,089227
1


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area119040 Å2
ΔGint-952 kcal/mol
Surface area278740 Å2
MethodPISA
Unit cell
Length a, b, c (Å)401.322, 401.322, 175.648
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 Aab

#1: RNA chain 16S rRNA /


Mass: 494170.781 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus HB8 (bacteria) / References: GenBank: 55771382
#22: RNA chain RNA (5'-D(*AP*AP*(MA6)P*UP*UP*U)-3')


Mass: 1875.185 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8
#23: RNA chain RNA (5'-D(P*GP*AP*CP*UP*(70U)P*UP*UP*(12A)P*AP*(PSU)P*C)-3')


Mass: 3708.392 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8

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

#2: Protein 30S ribosomal protein S2 /


Mass: 27217.490 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80371
#3: Protein 30S ribosomal protein S3 /


Mass: 22975.588 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80372
#4: Protein 30S ribosomal protein S4 /


Mass: 24242.254 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80373
#5: Protein 30S ribosomal protein S5 /


Mass: 16460.193 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / 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
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SLP8
#7: Protein 30S ribosomal protein S7 /


Mass: 17919.775 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P17291
#8: Protein 30S ribosomal protein S8 /


Mass: 15868.570 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SHQ2, UniProt: P0DOY9*PLUS
#9: Protein 30S ribosomal protein S9 /


Mass: 14279.419 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80374
#10: Protein 30S ribosomal protein S10 /


Mass: 11398.308 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SHN7
#11: Protein 30S ribosomal protein S11 /


Mass: 12606.369 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80376
#12: Protein 30S ribosomal protein S12 /


Mass: 13921.479 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SHN3
#13: Protein 30S ribosomal protein S13 /


Mass: 13365.560 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80377
#14: Protein 30S ribosomal protein S14 type Z / Ribosome


Mass: 7027.529 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SHQ1, UniProt: P0DOY6*PLUS
#15: Protein 30S ribosomal protein S15 /


Mass: 10447.213 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SJ76
#16: Protein 30S ribosomal protein S16 /


Mass: 9995.546 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SJH3
#17: Protein 30S ribosomal protein S17 /


Mass: 11722.904 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SHP7, UniProt: P0DOY7*PLUS
#18: Protein 30S ribosomal protein S18 /


Mass: 8497.198 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SLQ0
#19: Protein 30S ribosomal protein S19 /


Mass: 9260.796 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SHP2
#20: Protein 30S ribosomal protein S20 /


Mass: 10921.086 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: P80380
#21: Protein/peptide 30S ribosomal protein Thx / Ribosome / S31


Mass: 3089.655 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SIH3

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Non-polymers , 5 types, 582 molecules

#24: Chemical
ChemComp-PAR / PAROMOMYCIN / PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, MONOMYCIN A, NEOMYCIN E / Paromomycin


Mass: 615.628 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C23H45N5O14 / Comment: Antimicrobial, medication*YM
#25: Chemical...
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 301 / Source method: obtained synthetically / Formula: Mg
#26: Chemical...
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: K
#27: Chemical ChemComp-ZN / ZINC ION


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


Mass: 18.015 Da / Num. of mol.: 227 / 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: 4.57 Å3/Da / Density % sol: 73.11 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: MPD

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 28, 2014
RadiationMonochromator: Liquid nitrogen-cooled double crystal, non fixed exit slit
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionRedundancy: 5.1 % / Number: 930760 / Rmerge(I) obs: 0.188 / Χ2: 1.2 / D res high: 3.45 Å / D res low: 55 Å / Num. obs: 181074 / % possible obs: 96.6
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)IDRmerge(I) obsChi squaredRedundancy
9.355510.0670.9465.2
7.439.3510.0971.0495.4
6.497.4310.1191.0915
5.96.4910.1371.1335.3
5.485.910.1481.1795.4
5.155.4810.1621.215.5
4.895.1510.1821.4075.1
4.684.8910.2021.3665
4.54.6810.2191.2755.2
4.354.510.2441.1975.3
4.214.3510.2741.5115.3
4.094.2110.3161.3545.3
3.984.0910.3681.2165.3
3.893.9810.5071.9955.1
3.83.8910.581.1945.1
3.723.810.5580.9864.7
3.643.7210.8011.4864.7
3.573.6410.790.7924.9
3.513.5710.8520.7114.9
3.453.5110.8154.9
ReflectionResolution: 3.4459→55 Å / Num. obs: 181074 / % possible obs: 96.6 % / Redundancy: 5.1 % / Biso Wilson estimate: 88.78 Å2 / Rmerge(I) obs: 0.188 / Rpim(I) all: 0.094 / Rrim(I) all: 0.21 / Χ2: 1.199 / Net I/av σ(I): 9.044 / Net I/σ(I): 6.2 / Num. measured all: 930760
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Num. unique allCC1/2Rpim(I) allΧ2% possible allRmerge(I) obsRrim(I) all
3.45459-3.514.991650.480.650.81598.7
3.51-3.574.991400.6020.4310.71198.90.8520.961
3.57-3.644.991040.6610.3980.79298.20.790.89
3.64-3.724.790640.6030.4161.48697.50.8010.909
3.72-3.84.784310.7490.2850.986910.5580.632
3.8-3.895.189860.7860.2861.19496.70.580.651
3.89-3.985.191590.7740.2531.99598.20.5070.57
3.98-4.095.391620.8840.1761.21698.50.3680.41
4.09-4.215.391110.9180.151.35498.30.3160.352
4.21-4.355.390920.9320.1291.51197.50.2740.304
4.35-4.55.391900.9330.1161.19798.50.2440.271
4.5-4.685.291680.9450.1041.27598.20.2190.244
4.68-4.89590980.950.0971.36697.10.2020.225
4.89-5.155.186060.9610.0861.40791.90.1820.202
5.15-5.485.592470.9710.0731.2198.60.1620.178
5.48-5.95.492090.9750.0671.17997.90.1480.163
5.9-6.495.391980.9790.0631.13397.30.1370.151
6.49-7.43588140.9810.0561.09192.80.1190.132
7.43-9.355.491240.9880.0431.04995.20.0970.107
9.35-555.290060.9920.0310.94690.70.0670.074

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: dev_1938)refinement
DENZOdata reduction
SCALEPACKdata scaling
PDB_EXTRACT3.15data extraction
PHENIXphasing
RefinementResolution: 3.446→49.778 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 22 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2267 9104 5.04 %
Rwork0.1938 --
obs0.1955 180753 96.39 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.446→49.778 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19119 32875 601 227 52822
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00556719
X-RAY DIFFRACTIONf_angle_d0.7684150
X-RAY DIFFRACTIONf_dihedral_angle_d19.03626747
X-RAY DIFFRACTIONf_chiral_restr0.0410584
X-RAY DIFFRACTIONf_plane_restr0.0235156
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.4459-3.4850.35893040.29625622X-RAY DIFFRACTION96
3.485-3.5260.30593240.27485781X-RAY DIFFRACTION99
3.526-3.5690.27173050.26485801X-RAY DIFFRACTION99
3.569-3.61420.30193290.25365736X-RAY DIFFRACTION98
3.6142-3.66170.29933210.2675735X-RAY DIFFRACTION98
3.6617-3.71190.3242960.27345702X-RAY DIFFRACTION97
3.7119-3.76490.27592950.24295426X-RAY DIFFRACTION93
3.7649-3.82110.27153060.23685284X-RAY DIFFRACTION90
3.8211-3.88070.26182890.23765811X-RAY DIFFRACTION99
3.8807-3.94430.27082960.26095697X-RAY DIFFRACTION96
3.9443-4.01230.23933070.21695835X-RAY DIFFRACTION99
4.0123-4.08530.21833270.21455785X-RAY DIFFRACTION98
4.0853-4.16380.24132980.2095783X-RAY DIFFRACTION98
4.1638-4.24870.24993240.20125740X-RAY DIFFRACTION98
4.2487-4.34110.22232850.19195774X-RAY DIFFRACTION97
4.3411-4.4420.22233120.18685816X-RAY DIFFRACTION99
4.442-4.5530.21872850.18245838X-RAY DIFFRACTION98
4.553-4.6760.20262880.1775824X-RAY DIFFRACTION98
4.676-4.81350.20872820.17475798X-RAY DIFFRACTION98
4.8135-4.96870.21443020.17435453X-RAY DIFFRACTION92
4.9687-5.14610.19353250.17015543X-RAY DIFFRACTION94
5.1461-5.3520.2023070.15985861X-RAY DIFFRACTION99
5.352-5.59520.1922950.15795865X-RAY DIFFRACTION99
5.5952-5.88980.19183100.15685830X-RAY DIFFRACTION98
5.8898-6.25810.1933100.16295835X-RAY DIFFRACTION97
6.2581-6.74030.20212720.15975842X-RAY DIFFRACTION97
6.7403-7.41660.17352980.15045450X-RAY DIFFRACTION91
7.4166-8.48520.1892990.15655750X-RAY DIFFRACTION95
8.4852-10.67310.22453000.17095821X-RAY DIFFRACTION95
10.6731-49.7830.22393130.2025611X-RAY DIFFRACTION89
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)
10.54910.2323-0.24340.3884-0.12830.3470.0308-0.02080.0260.12360.0490.09930.0896-0-0.07780.70870.0870.03950.6429-0.02680.7788144.064483.6625-12.5686
21.5039-0.11910.16420.58240.09970.34280.0257-0.67450.41310.31040.0134-0.0582-0.16560.1162-0.04690.895-0.20530.13461.3267-0.44780.9473222.5149129.83479.1797
31.63020.7942-0.62730.0638-0.4050.0255-0.1677-0.0892-0.5248-0.11530.1504-0.25410.1999-0.04550.00960.8779-0.00940.00820.8585-0.03341.0188163.479269.5343-25.8625
49.5492-6.6156-1.93525.76311.75791.09920.32920.13630.3056-0.4533-0.1112-1.0245-0.34691.2534-0.27731.3332-0.01280.31732.96620.17732.0524203.773112.3308-33.5956
54.4043-4.07385.31973.7777-4.91336.43020.2840.16821.187-1.67030.0662-2.2408-0.59240.7639-0.31961.3149-0.01140.35930.9147-0.00951.5392156.9977156.3084-36.4057
64.4438-2.0446-1.7787.37246.19517.30590.56460.25210.7633-0.7698-0.36180.6536-1.4821-1.1948-0.18441.23260.17870.27410.79130.00851.6698149.7201156.5023-28.274
75.574-0.7033.10755.30331.11834.78370.5084-0.00062.4453-0.58580.1236-1.1215-3.05841.4211-0.64621.4815-0.14790.35750.8688-0.09281.591166.8702163.1569-19.7836
84.95751.67331.74882.0054-2.75088.3716-0.2365-0.60660.96390.22040.208-0.1368-1.14340.43320.08181.1614-0.19050.45450.8426-0.5071.6128173.9426158.1069-7.5434
98.33624.11756.37357.46190.92445.8033-0.2-0.36821.62171.54120.09-0.4785-1.19021.26140.11161.6349-0.36290.26681.5622-0.71611.9296189.9709163.2725-5.6272
102.4930.04051.94542.5843-1.61322.5774-0.098-0.15770.8028-0.6270.2762-0.022-0.80740.0904-0.19831.30080.02710.45820.6822-0.18041.5307160.0456156.97-19.1536
115.32153.7979-0.40734.1496-2.21182.59631.26660.13072.0422-0.8274-0.0647-0.6094-2.2135-0.092-1.22112.7928-0.04610.45990.88010.16872.7079163.2444174.9597-24.1195
122.4488-1.1909-1.74042.10060.02441.6886-0.1731-0.74420.38960.8974-0.02880.2022-0.2742-0.39860.1281.2304-0.05630.16421.8108-0.71.1026205.3218142.512233.2244
131.343-1.93990.50195.33950.77851.1485-0.2033-0.5670.04250.30470.02840.45930.0296-0.57370.09870.8286-0.21140.27861.7246-0.58111.0341189.8783133.96317.4446
144.6201-3.9342-1.80923.37491.7856.1847-0.1774-0.87120.32781.13390.57820.95120.49350.2651-0.38751.1546-0.09570.13281.0584-0.05370.8026155.7504111.178837.713
158.9319-2.08075.00252.2653-0.53429.81830.2808-0.06170.8220.3128-0.2135-0.597-0.89130.9459-0.04121.0488-0.13660.07710.7086-0.12690.8547161.7365112.994525.3861
162.96480.46821.10465.0689-4.6175.16760.22020.04560.0490.1385-0.16860.18660.1934-0.13630.02690.95450.05730.18040.6583-0.16530.708137.5032103.76831.2749
173.1687-2.17284.22098.7047-3.46729.282-0.1224-1.56350.72592.26630.24581.0393-1.3016-0.5458-0.11991.394-0.04560.35851.2014-0.2650.9538133.9072109.942847.9378
189.06655.48-7.24765.0061-4.94275.98060.93610.4911.64650.11520.13420.546-1.5966-0.7635-1.16670.92970.2064-0.03560.7511-0.04690.8289140.8585114.164123.7261
194.4867-2.4546-3.43684.9251-2.21147.373-0.4783-2.38190.63121.95530.36260.67920.0185-0.15210.09290.7443-0.09940.07591.484-0.36091.0302162.0074127.30017.8977
209.21620.5169-3.68127.6348-2.693.73940.0975-0.64270.71640.29330.2768-0.5864-0.911.2591-0.33930.6746-0.16220.07361.097-0.46010.9445184.0675122.7816-2.7396
213.6008-4.5047-3.50658.82181.54646.1479-0.1876-1.48921.01520.12610.50680.28270.03420.5852-0.31260.7475-0.17230.26920.7885-0.36960.9056161.9543129.9474.2564
228.9379-7.43212.06529.3701-1.65583.6796-0.3014-0.31721.02990.50740.459-0.3102-0.24740.1295-0.16540.8857-0.21380.28560.8663-0.25131.0419167.8076133.89535.1006
236.23945.71350.05496.1078-0.79721.62790.6639-0.93831.960.6919-0.58211.503-0.4691-0.3696-0.09890.72150.0410.22410.8753-0.27861.2679145.2508129.61710.2489
244.7136-3.1937-6.00947.39042.3578.5247-0.71661.6117-1.751-0.2283-0.451.18510.795-1.53791.11310.55360.01930.08780.8128-0.16181.052152.5861120.3645-11.1151
253.5696-0.53620.33153.471-0.65922.668-0.2143-0.1805-0.29830.4067-0.07710.68550.2498-0.65810.29480.66140.1430.26230.5828-0.22181.008145.7576117.0560.7743
265.2602-0.87735.13028.04490.73295.46760.0358-0.2428-0.13970.3168-0.05860.28910.3071-0.19520.01910.5664-0.00030.16780.5978-0.11140.6185153.3464121.1149-0.5941
276.09871.72040.48695.45542.73232.3176-0.27730.03511.91870.2729-0.17141.3248-2.0045-1.72160.40371.03460.43750.16830.907-0.07351.2878136.5806134.3311-9.5985
286.21341.0403-3.57733.50480.45985.5555-0.48512.8417-0.1195-1.15370.10220.2531-0.1162-1.29160.3641.15710.0723-0.06891.88810.01940.719173.8267114.7887-94.0637
299.46240.18767.06166.3711.30219.20840.5871.4995-0.103-0.7168-0.22970.0333-0.2161-0.2694-0.3620.93410.13970.16771.32740.02840.7081174.8112115.7277-87.6741
309.34693.11123.6852.9994.86898.2776-0.6064-0.38311.5256-1.7913-0.35523.1907-1.8365-1.10380.9911.16890.3527-0.01961.46010.37971.3678165.6397131.7203-74.1937
318.14127.0102-0.42856.9376-0.6270.11250.4931-1.07272.92040.8454-1.27821.8333-0.5936-0.78260.7310.9314-0.13250.01971.1457-0.34571.8541217.6493143.0565-23.8549
328.7097.8918-8.26827.1583-7.55518.3748-0.89891.036-2.87090.01320.04620.60641.9799-1.78240.84570.9965-0.26980.21111.0104-0.06991.9481239.6593152.3557-25.8347
334.4605-4.60693.0297.3421-2.9592.0806-0.2691-0.050.76-0.10390.0701-0.6342-0.70460.95070.18690.797-0.25940.15550.998-0.28451.203245.2813142.985-23.5083
341.75950.8892-0.60442.2841.32741.6774-0.4097-0.1062-0.4591-0.2214-0.03421.2502-0.2591-0.41570.44740.9049-0.08740.27621.248-0.15532.1439253.8464146.894-37.9655
354.95672.04724.04715.10333.88654.45940.04220.86310.7254-0.2993-0.28030.41130.0715-0.24490.24180.87520.05110.16861.1742-0.03490.9612233.2519136.4645-38.2415
365.39926.1725.80857.47056.80856.31651.9842-2.2124-0.55954.0789-2.16970.43281.1403-0.22260.14171.5054-0.0743-0.03391.2356-0.12070.9562219.5471124.6535-39.2388
373.3625-0.89440.81051.85310.39572.4117-0.189-0.29420.4705-0.26460.61040.0420.0413-0.6682-0.43620.6822-0.13730.20770.9537-0.06331.216235.0829135.6321-31.4169
388.287-3.8578.01766.232-2.69079.70320.19061.11310.4606-0.3940.1126-0.4255-0.02092.1995-0.23810.7948-0.06810.28421.0701-0.08841.0262250.7065134.2395-31.0708
395.98592.53012.09433.1267-1.2152.8756-1.01463.9638-2.7137-2.51231.519-1.49151.19440.3803-0.43261.1327-0.07270.08891.292-0.331.0066237.6703128.2022-40.8498
408.187-3.3183-2.12583.62113.51383.67170.6936-2.37944.14191.9509-0.51971.0852-2.9887-1.264-0.19781.42620.05720.18291.4598-0.41891.7935219.5272125.2945-44.9626
418.60835.00774.63719.5006-1.81365.60210.4630.144-0.323-0.3030.2230.1650.4290.5066-0.66510.54040.16170.1890.59360.06860.7954140.021123.1521-30.963
428.40543.70556.31114.09962.63235.22360.0964-0.44411.0899-0.409-0.34970.6442-0.8205-0.58640.22820.65260.15090.32620.68950.03421.1315139.0525132.763-32.0863
436.0438-0.03220.46857.97726.14867.6548-0.1546-0.21540.7690.148-0.49241.6898-0.6368-1.40380.64440.70340.24120.25350.71580.15741.1871126.3937126.1842-27.8737
443.3183-1.45872.82743.95453.34979.0659-0.3739-0.08330.5306-0.07060.35570.6241-1.1564-0.5493-0.01420.77370.10760.1660.6090.15861.3587130.2753133.5467-30.3029
454.6129-2.8314-2.08616.6523.30011.82350.03970.65310.559-0.38320.00860.1279-0.7548-0.5339-0.03690.57190.2117-0.07190.74870.1911.2929133.2443132.1939-39.1397
468.3758-3.37253.68053.027-0.3644.5641-0.3024-0.93181.83610.07180.2764-0.5714-0.9694-0.14830.02310.84750.03030.2530.6684-0.1921.3126145.235140.7461-17.4488
476.24695.11583.13984.29673.16875.02280.0562-0.41090.29050.0420.353-0.0949-0.09930.0631-0.39880.74760.10220.28050.6077-0.02441.1084143.2801130.0288-19.0988
483.30683.49640.56345.8862-1.53278.2079-0.44250.3216-0.46510.1240.5627-0.26560.71480.4752-0.13120.5460.03560.11940.5163-0.02780.8224133.9245109.2577-24.5781
492.65982.7222.76323.94164.30524.7591-0.53690.4216-2.0544-0.00460.2351.05131.7512-0.20910.29120.739-0.06570.02730.7696-0.04911.1247125.3467110.1216-12.4781
505.23285.47795.27655.92155.51015.40110.6842-0.4102-2.32080.4457-0.2668-3.28661.57630.7835-0.38540.99320.05510.00370.78790.08681.2735134.1304119.7943-9.0793
511.2481.5081.44075.64524.28175.0957-0.1664-0.65830.2770.24260.2440.3471-0.1575-0.3493-0.07950.72340.18490.2510.57390.05450.8028126.0853119.2161-19.2554
521.9928-1.97382.47583.8281-2.82668.6477-0.4485-0.62851.11450.2494-0.0464-0.5126-0.46230.01470.45750.5540.07920.23440.813-0.08481.5756122.306120.322-15.7104
536.45031.46674.22396.50573.40797.45840.6611-0.00490.5628-0.18690.0575-0.2420.05890.4022-0.72040.59910.08770.20670.68170.13860.845131.1632117.6789-19.2751
543.772-3.71890.23944.59372.09945.9720.4827-0.3871.0019-0.0408-0.2709-0.5112-1.02230.2171-0.16341.1858-0.3450.39681.126-0.54261.9183239.6018167.0695-5.2714
553.6223-2.96043.96944.186-4.46565.1943-0.23950.8151-0.26680.5186-0.7185-2.57-1.08152.19930.96150.9128-0.5782-0.06421.506-0.31431.8681250.1156162.1107-4.5073
560.33760.1302-1.06536.3801-4.69936.3067-0.5010.43690.4042-0.6966-0.2703-0.2855-0.05130.72830.76591.1012-0.34080.16841.2939-0.38181.5839245.0311158.8227-14.1301
572.8883-2.31163.21784.9075-0.14975.5188-0.31270.40630.94450.6896-0.0198-0.4692-1.37841.09340.37721.0739-0.42670.15120.9627-0.38541.8882239.804165.0627-9.1512
582.3482.05741.70112.03941.50391.2334-0.16630.45391.3428-0.67680.2682-0.4415-1.21660.7793-0.09371.4099-0.2620.21211.1637-0.13652.057229.693172.7772-18.0056
590.548-0.33630.9874.7567-2.65043.03020.2029-0.1950.77060.5363-0.3390.0039-0.67210.46340.13710.862-0.3710.22481.2434-0.47731.3778225.8864147.8004-6.8976
607.0693-3.01973.3991.3616-2.15488.52750.52820.2442-1.0751-0.01370.04810.03111.1882-0.503-0.54170.8934-0.3660.00221.5922-0.63760.9249222.2719124.5327-7.2039
619.70676.66895.57774.6343.47125.6560.5947-0.88251.29681.3735-0.11470.0112-0.84250.3896-0.40761.277-0.2040.19451.7232-0.75291.6117222.0727163.5426.295
622.5686-1.50484.33251.0143-2.31237.6903-0.0864-0.93151.34132.12360.22490.0982-2.0026-0.2404-0.02011.7681-0.42390.29691.5687-0.95452.0342227.753166.924322.4478
632.17850.355-1.59580.3484-0.80372.1901-0.2013-0.2132-0.1220.3098-0.12490.39620.2131-0.11020.30461.1508-0.04970.31111.9535-0.43671.2149225.2283142.896816.7921
642.34432.4043-0.06474.512-1.33860.7983-0.4888-0.17650.0004-1.37080.7964-1.0574-0.84820.2505-0.34531.1193-0.28180.28481.4128-0.50430.9697218.0879136.306412.9062
653.3492-2.4737-2.00838.8263-0.79956.0607-0.5581-0.67950.76961.6923-0.75330.2769-2.9139-0.5211.31052.0721-0.3871-0.12871.8509-1.09851.9629231.1915170.42929.7686
660.0596-0.2938-0.38285.75254.22653.7302-0.3646-3.93122.76393.3802-1.16191.8611-1.4494-2.78151.52742.1670.02310.17862.3135-1.00311.6882224.3796173.04138.7354
675.40895.97453.78217.38323.63883.01411.507-5.10853.81082.8416-2.3793.2019-1.9333-4.00150.90271.8286-0.050.70363.1711-0.85312.3365216.4637161.25534.5662
681.3413-0.62031.71623.2816-2.30662.9595-0.23462.3114-3.0240.35211.2565-2.13910.48652.0291-1.05191.71230.2083-0.19021.9926-1.06061.7869227.8747157.725732.4014
699.6736-1.46754.17328.4139-4.16414.33270.24291.16920.3921-0.8470.4225-0.5847-0.5741-0.2067-0.63190.7619-0.09760.26750.8816-0.12370.8564213.0748118.7662-69.7991
704.8386-0.00181.04042.83320.55361.99240.08370.4119-0.06270.0450.1355-0.3750.12841.2221-0.18960.74310.0590.14420.96680.0410.7786217.3434114.9863-63.18
711.33631.39411.92736.15211.64937.2991-0.26210.40680.5621-0.2896-0.0714-0.84860.27331.13390.32910.62990.04710.17690.83440.04151.1315221.3656122.0981-65.0556
728.96325.0992.65927.0433-0.78345.56190.2912-0.65361.04730.1337-0.56480.6799-0.62790.40080.29110.72060.04560.16950.79830.01150.8188211.3756126.083-65.3225
734.6783-0.90483.79549.41793.67855.1849-0.54781.5041.3069-1.2247-0.1504-0.8539-0.93870.52650.73660.98960.01510.09170.95150.26130.808211.0059129.8107-70.248
741.3612-1.29521.68046.1497-3.62792.91690.09340.31330.08170.11630.2015-0.3204-0.3642-0.2007-0.30090.7470.09960.28410.9075-0.13260.9643193.7208110.6339-58.1739
758.4905-5.91818.15464.322-5.70927.81640.2215-0.2567-0.6198-0.17010.28940.42220.57280.2143-0.5150.55120.1449-0.03490.70720.03130.7557153.396989.4426-13.9693
762.11260.9283-2.63159.23571.25616.8513-0.2375-0.0832-0.24850.16240.0972-0.4410.74620.97-0.01350.59930.1453-0.09410.93160.03330.7725174.934979.26899.6054
778.1708-5.29863.3034.0547-0.43286.3309-0.1605-0.7135-2.1251-1.06470.84983.40581.183-1.3669-0.7350.9137-0.32540.10681.5695-0.32531.948273.6057115.3812-8.6653
785.7492-1.40143.51931.3449-1.99453.5611-0.179-0.41420.9952-0.2581-0.03212.6191-0.3435-1.49810.19610.48390.0491-0.09991.3298-0.15140.9885268.418119.8502-5.608
798.36497.1518-4.85937.9128-4.41195.90640.2014-0.991-0.24340.4244-0.5263-0.882-0.4490.79990.33010.6705-0.0988-0.09331.3334-0.31591.3751275.5318121.6223-1.5194
802.50732.249-4.12032.2943-3.83926.84610.8204-1.7079-0.8771.3689-1.0571-1.5139-0.57121.64290.18180.9052-0.1149-0.10221.4402-0.05370.9468264.641104.41119.1671
814.1395-3.5278-3.14258.1368-1.1015.16950.2580.3735-0.91670.3738-0.2425-0.2294-0.2059-0.1832-0.02060.831-0.1283-0.00981.6613-0.13340.9465248.965399.006913.9609
827.8244.00247.69244.55242.82068.0645-0.0532-0.4414-0.35270.22770.44580.2651-0.06240.9233-0.39660.73940.01270.09791.3927-0.12070.9541240.029103.59392.4857
835.18826.6585.35018.54426.86525.5177-0.1941-0.40960.131.50140.6684-0.4817-0.5620.7458-0.46051.2133-0.00270.19661.7201-0.56961.1263219.6904118.222633.9404
848.7523-7.8348-6.10377.01335.46414.2569-2.214-6.42662.15715.23612.64540.76351.47961.0598-0.4711.4758-0.1530.0962.0871-0.31151.2665231.6339120.174439.4176
850.29240.9891-0.34774.3218-1.2261.87660.13850.58560.0480.43590.166-0.45410.09530.903-0.31171.1046-0.27620.09651.5655-0.32450.8261227.9616122.249230.3231
862.136-2.8344-3.4414.67835.31986.45-0.3965-0.11990.18430.85920.4255-0.33920.82521.0619-0.06081.011-0.15520.05291.5798-0.38570.5799215.203125.992326.4211
871.49851.4318-1.13182.0959-0.11435.63660.0893-0.57181.03750.4365-0.22960.36360.4164-0.06750.11810.7663-0.12110.18181.4442-0.55581.0862216.4774135.407919.634
884.41024.6376-4.10694.9189-4.58345.5962-0.52634.53362.1573-2.0920.67370.7462-0.7164-0.8993-0.15921.20660.2361-0.02831.66560.32041.2114141.4028110.9988-74.5504
895.8593-4.2094-3.20696.99632.50048.58440.32320.281-0.5618-0.67710.15610.4585-0.2957-0.1136-0.43860.646-0.0948-0.09540.88310.05460.7856144.876104.472-66.9913
904.0005-2.17160.72844.95040.26314.06360.5243-1.5772-0.27540.2565-0.20420.23560.30740.1402-0.29330.6221-0.0461-0.05041.02510.03370.8124143.6281102.0598-56.8029
913.76233.01671.46323.72923.33814.1483-0.1715-0.556-1.53180.5666-0.3148-0.48481.0762-1.01220.47720.9117-0.0414-0.23731.36650.21851.1834131.237197.9702-64.3171
924.49190.10122.46591.76971.55632.81850.0306-0.38310.07010.33870.20420.0876-0.08340.1101-0.19980.9505-0.05660.2590.6899-0.00020.8643118.419176.950415.5818
932.1984-2.1731-0.9192.5007-0.13766.34610.4108-0.11750.8267-0.19410.01890.274-0.56640.3126-0.46070.6761-0.08210.1610.5482-0.01211.0293115.883677.385811.1286
943.49973.68914.73883.93845.02046.4278-0.2391-0.40881.1737-0.6263-0.42960.1831-1.5335-0.47730.64640.98630.08590.40630.6982-0.05491.3074110.761486.553521.2957
952.22080.8997-0.34796.81914.82463.8757-0.11140.00681.1537-0.44-0.01381.2788-1.5367-0.84650.12460.71620.12450.19590.63050.21831.3539101.691779.70516.4182
966.62232.57424.26048.63874.9514.1663-0.3212-0.9049-1.05281.1661-0.05241.5250.3186-0.47490.36840.89550.00080.34150.64740.16021.1047102.10775.210117.2287
974.54232.1732-2.30857.451-1.72832.6861-0.10520.79180.254-0.53030.48940.3486-0.2023-0.6446-0.37340.7615-0.0024-0.1390.75220.14350.7156119.98881.2404-38.2393
985.33723.71473.35495.90773.59793.4602-0.33340.2389-0.0067-0.69470.34270.2863-0.27-0.0692-0.00240.6364-0.15130.01080.74330.14210.7289122.029385.0595-35.4485
999.1717-7.68825.43328.8026-5.19426.14720.522.24381.2872-0.9929-0.6911-1.42880.14840.95070.16361.1325-0.17120.17531.33530.04391.1015137.953485.8339-44.5712
1005.5039-2.13314.94745.5015-6.31098.5761-0.3707-0.60774.21051.1657-0.2642-1.2922-2.85550.54170.70461.54240.03190.27750.761-0.06871.265180.9147140.1666-64.4371
1015.5591-5.7825-6.36838.79074.67178.66950.1760.077-0.2618-0.80620.10020.367-0.3829-0.0582-0.27222.05590.09390.31850.77620.05951.8323175.1995141.3025-72.1492
1021.8038-2.2252-3.3062.75364.0616.0926-0.08880.3075-0.341-0.8582-0.3375-0.8058-0.07780.2350.3661.00340.2250.21391.56310.251.0852172.5625129.3306-77.4056
1032.35722.23772.5453.39963.52413.7108-0.01551.68372.4115-2.224-0.3097-0.4149-3.22420.00510.29471.27010.24880.30531.04790.30511.2371181.3953133.2031-75.1553
1046.9052-6.1757-6.50225.52445.8166.12410.51240.2126-0.1753-0.85580.1484-2.56560.06872.4102-0.62740.82810.180.0711.1494-0.12991.0497186.6378128.7742-66.5749
1055.9745-0.3594-1.76517.24754.47654.180.7109-0.1130.63240.3494-0.16250.0966-0.7323-0.1934-0.49540.93370.05030.25810.91750.17730.7805175.905127.2638-67.5795
1065.29772.8832-2.02497.8779-0.79690.79720.5146-0.1105-0.07630.55490.3062-0.5546-0.53670.5915-0.79741.13660.08950.05241.1897-0.08350.8981193.1633126.0552-71.4205
1077.69575.7781-6.6078.9496-7.14786.8051-1.09243.0078-0.0628-2.08250.73110.60211.5658-2.15160.31651.088-0.1409-0.29972.1417-0.17481.2698251.9665113.47327.541
1086.6194-6.01185.83788.8319-6.74055.7627-0.8211-1.52740.28072.56190.3818-1.0171-0.73830.55510.43831.19610.1025-0.15282.2724-0.01311.0425251.1464100.481542.35
1098.09497.2851-4.97429.4235-3.7933.2662-0.4699-0.181-0.42511.22150.1266-1.67620.34170.96840.35691.2566-0.08080.00491.3773-0.14331.3568246.20493.664137.5024
1103.6703-0.3771-1.87031.62810.8511.231-0.4201-2.53210.46631.45370.3327-0.6977-0.18990.61390.05981.1507-0.1421-0.222.1771-0.01470.7893246.9984105.304329.6224
1118.1655-1.2015-0.59625.0505-2.02994.2483-0.0635-1.1586-0.02460.4717-0.0261-0.5824-0.31660.86720.0981.1479-0.1249-0.11871.4427-0.01040.9994249.654796.902129.1649
1126.2357-1.88895.13482.9366-1.76464.2455-1.20830.1728-0.1791-0.30650.6309-0.1452-0.55390.28230.571.0944-0.13740.10111.2781-0.11570.8766240.986597.537118.2306
1131.5758-1.32172.20291.1281-1.85683.29330.16170.0136-0.09170.00890.12550.26850.8906-0.2501-0.32660.8262-0.1590.08680.68430.09650.8998107.987342.2479-19.8102
1141.41473.4255-0.32728.5535-0.82180.07880.4857-0.88050.08961.1667-0.25160.26930.13220.149-0.24620.95920.0224-0.00290.91480.20790.6697105.632752.0418-14.6474
1152.94171.50660.99624.94762.9236.5907-0.77240.73241.0378-1.17790.068-0.579-1.59851.89380.65810.8886-0.30090.06890.81410.28631.0682103.155252.724-31.2765
1164.9613-5.1352-4.36925.76543.8044.9942-0.1506-0.3725-1.19360.0733-0.68913.00541.4899-4.17310.78280.9813-0.24790.04621.6494-0.04061.554292.641248.6486-38.9861
1176.8755-7.1834-0.22569.40020.74920.1703-0.0403-0.6350.08451.0814-0.16060.1027-0.2235-0.01920.18070.923-0.33260.07211.3549-0.3551.2257251.3845124.74092.1931
1188.9191-5.21522.82152.0006-6.43414.21410.3353-0.15790.99530.5561-0.0675-1.3134-1.58811.2908-0.20751.0446-0.1950.14310.953-0.25951.3186247.8887130.01773.5915
1197.149-5.4955-0.40535.8937-3.1017.0009-0.3635-1.45171.81292.04930.3309-1.8301-1.7340.9858-0.03951.2193-0.3369-0.06771.839-0.69591.2016253.9157133.48329.8045
1206.35831.91570.51992.0572.6897.8116-0.55850.43080.080.0308-0.25482.0041-0.3233-1.34780.77520.9233-0.04660.02771.629-0.1051.2068192.4298103.9848-0.9575
1212.5229-2.3962-3.14099.11531.90594.08370.2296-1.16260.83311.15040.4356-3.03250.14652.7643-0.56890.8626-0.1083-0.1242.1951-0.35881.4692205.362995.47124.5037
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)
118X-RAY DIFFRACTION118chain 'U' and (resseq 9:15)
119X-RAY DIFFRACTION119chain 'U' and (resseq 16:25)
120X-RAY DIFFRACTION120chain 'a' and (resseq 1:6)
121X-RAY DIFFRACTION121chain 'b' and (resseq 30:40)

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