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- PDB-4x64: Crystal Structure of 30S ribosomal subunit from Thermus thermophilus -

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Basic information

Entry
Database: PDB / ID: 4x64
TitleCrystal Structure of 30S ribosomal subunit from Thermus thermophilus
Components
  • (30S ribosomal protein ...) x 20
  • 16S rRNA
  • RNA (5'-D(*(MA6)P*AP*AP*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: 3.35 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 1.5Dec 25, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _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(*(MA6)P*AP*AP*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)785,867383
Polymers772,88023
Non-polymers12,986360
Water4,053225
1


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area117210 Å2
ΔGint-935 kcal/mol
Surface area276890 Å2
MethodPISA
Unit cell
Length a, b, c (Å)400.496, 400.496, 175.534
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 / Details: cell / Source: (natural) Thermus thermophilus HB8 (bacteria) / References: GenBank: 55771382
#22: RNA chain RNA (5'-D(*(MA6)P*AP*AP*UP*UP*U)-3')


Mass: 1795.204 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, 585 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.: 311 / Source method: obtained synthetically / Formula: Mg
#26: Chemical...
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 41 / 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.: 225 / 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: 4.55 Å3/Da / Density % sol: 72.98 %
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: 5.8 % / Number: 1130734 / Rmerge(I) obs: 0.119 / Χ2: 0.93 / D res high: 3.35 Å / D res low: 35 Å / Num. obs: 195543 / % possible obs: 96.4
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)IDRmerge(I) obsChi squaredRedundancy
9.043510.0771.256.5
7.29.0410.070.9856.7
6.297.210.0720.8326.4
5.726.2910.0830.8516.7
5.315.7210.0890.8576.8
55.3110.10.8736.7
4.75510.1120.8716.2
4.544.7510.1250.8486.4
4.374.5410.1450.8566.6
4.224.3710.1740.8856.6
4.094.2210.2090.9176.7
3.974.0910.2440.9226.7
3.873.9710.2840.9686.7
3.773.8710.3430.9626.5
3.693.7710.4520.9816
3.613.6910.510.9715.8
3.543.6110.5080.9142.7
3.473.5410.6050.9182.7
3.413.4710.6830.9132.7
3.353.4110.8190.9082.7
ReflectionResolution: 3.35→35 Å / Num. obs: 195543 / % possible obs: 96.4 % / Redundancy: 5.8 % / Biso Wilson estimate: 61.72 Å2 / Rmerge(I) obs: 0.119 / Rpim(I) all: 0.052 / Rrim(I) all: 0.13 / Χ2: 0.925 / Net I/av σ(I): 12.29 / Net I/σ(I): 8 / Num. measured all: 1130734
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allRrim(I) allΧ2% possible all
3.35-3.412.70.81991450.580.5490.9930.90891.4
3.41-3.472.70.68392720.620.4730.8360.91392
3.47-3.542.70.60591380.6690.4240.7440.91891.3
3.54-3.612.70.50890280.7650.3470.620.91489.9
3.61-3.695.80.5198740.8760.2250.5590.97198.4
3.69-3.7760.45293460.90.1970.4950.98192.8
3.77-3.876.50.34395210.9470.1430.3720.96294.7
3.87-3.976.70.284100460.9680.1160.3070.96899.6
3.97-4.096.70.244100300.9730.0990.2630.92299.3
4.09-4.226.70.209100160.9780.0850.2260.91799.7
4.22-4.376.60.174100450.9820.0720.1880.88599.4
4.37-4.546.60.145100400.9860.060.1570.85699.4
4.54-4.756.40.125100880.9880.0520.1350.84899.4
4.75-56.20.11293690.9880.0480.1230.87192.7
5-5.316.70.199650.9920.0410.1080.87398.2
5.31-5.726.80.089101560.9930.0370.0970.85799.8
5.72-6.296.70.083102180.9930.0340.090.85199.8
6.29-7.26.40.072100500.9940.030.0790.83298.2
7.2-9.046.70.0798570.9940.0290.0760.98595.2
9.04-356.50.077103390.9910.0320.0841.2596.4

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: dev_1938)refinement
DENZOdata reduction
SCALEPACKdata scaling
PDB_EXTRACT3.15data extraction
PHENIXphasing
RefinementResolution: 3.35→34.878 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 18.71 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2049 8615 5.04 %
Rwork0.1647 --
obs0.1668 171102 84.38 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.35→34.878 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19119 32875 606 225 52825
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00456717
X-RAY DIFFRACTIONf_angle_d0.82184145
X-RAY DIFFRACTIONf_dihedral_angle_d19.39626746
X-RAY DIFFRACTIONf_chiral_restr0.04110585
X-RAY DIFFRACTIONf_plane_restr0.0245156
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.3502-3.38820.3136410.2901735X-RAY DIFFRACTION12
3.3882-3.4280.2617420.26461033X-RAY DIFFRACTION16
3.428-3.46980.3225860.26061516X-RAY DIFFRACTION24
3.4698-3.51370.27311140.2542258X-RAY DIFFRACTION36
3.5137-3.55990.30611630.24853001X-RAY DIFFRACTION47
3.5599-3.60860.28142050.23173608X-RAY DIFFRACTION57
3.6086-3.66010.28033040.21835917X-RAY DIFFRACTION93
3.6601-3.71470.26443440.20596138X-RAY DIFFRACTION97
3.7147-3.77260.26642860.19685754X-RAY DIFFRACTION90
3.7726-3.83440.23263280.18525821X-RAY DIFFRACTION92
3.8344-3.90040.21723860.18146286X-RAY DIFFRACTION99
3.9004-3.97130.20673660.1716324X-RAY DIFFRACTION100
3.9713-4.04750.20783030.16936360X-RAY DIFFRACTION99
4.0475-4.130.22933050.16076386X-RAY DIFFRACTION99
4.13-4.21970.2053050.15756371X-RAY DIFFRACTION100
4.2197-4.31770.19113330.15136336X-RAY DIFFRACTION99
4.3177-4.42540.19643490.14726358X-RAY DIFFRACTION100
4.4254-4.54490.18053230.14516380X-RAY DIFFRACTION99
4.5449-4.67830.18543350.13976372X-RAY DIFFRACTION100
4.6783-4.82890.17763420.13776359X-RAY DIFFRACTION99
4.8289-5.0010.17483310.13355725X-RAY DIFFRACTION90
5.001-5.20060.16913210.12756247X-RAY DIFFRACTION97
5.2006-5.43650.16233280.12556437X-RAY DIFFRACTION100
5.4365-5.72190.15463580.1276409X-RAY DIFFRACTION100
5.7219-6.07870.17053560.13646454X-RAY DIFFRACTION100
6.0787-6.54520.183190.14176459X-RAY DIFFRACTION100
6.5452-7.19860.18243500.13946323X-RAY DIFFRACTION98
7.1986-8.22830.18663080.14826091X-RAY DIFFRACTION93
8.2283-10.32210.19893550.17656579X-RAY DIFFRACTION100
10.3221-34.88030.24533290.21816450X-RAY DIFFRACTION94
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)
10.47910.1722-0.20050.3712-0.09290.3590.0467-0.01570.05250.14570.05660.08780.08230.0168-0.1080.44880.08110.03910.3817-0.02340.5197143.787683.5243-12.4602
21.3389-0.16660.10280.55180.0270.27880.0536-0.74010.48360.3144-0.0058-0.0564-0.1340.1176-0.04280.7445-0.24430.15961.2487-0.51910.7932222.138129.55619.1828
31.24320.5067-0.52870.1528-0.27740.1258-0.1794-0.1091-0.2888-0.12470.1601-0.17060.20620.00590.0270.58580.0109-0.00480.5562-0.02090.6778163.184769.3806-25.7006
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187.23824.2719-6.05135.1808-4.19615.16251.11730.42071.3449-0.0438-0.08160.4235-1.5589-0.6599-1.0510.88430.17890.00350.6311-0.03580.6461140.5242113.989123.7007
195.0083-6.5429-1.7829.28873.44692.3065-0.7247-2.08411.44771.73120.35590.38890.3724-0.41220.33920.6751-0.0310.04111.3179-0.44550.8075161.7946126.9797.9223
206.7477-3.795-3.64453.39112.91862.5690.05380.00940.4253-0.00680.2843-0.6029-0.54530.855-0.30980.5865-0.18350.08040.8824-0.42110.9351183.6965122.5257-2.7299
214.1649-3.6296-4.97335.82212.43547.50220.2453-0.41680.59670.16680.07510.1938-0.22090.2941-0.32220.5568-0.1440.22690.6709-0.40520.8093161.7144129.70024.2891
225.3724-6.75814.69949.3446-5.54244.65260.0193-0.83321.36670.42390.2841-0.4323-0.7050.574-0.28150.7575-0.22820.3780.8866-0.41340.9391167.5493133.64985.1948
239.41726.78862.31856.99792.2025.95690.2155-0.64481.41650.4345-0.04610.8431-0.5436-0.2114-0.20980.57450.08740.22960.5983-0.23291.0696145.0158129.37380.3617
245.7757-3.6828-4.51876.53490.46845.2687-0.38442.7053-2.5634-0.3089-0.19780.79390.9948-1.34140.56130.46030.0370.05580.7724-0.22710.8991152.3422120.1247-10.9608
257.2133-2.5729-2.51643.14911.12894.9307-0.3761-0.2138-0.43360.33-0.12070.48810.4152-0.45040.45660.71080.0950.37640.434-0.13170.927145.4608116.85950.8627
267.1175-3.81351.55817.18942.72882.82770.0349-0.27470.16720.28930.00570.16830.177-0.156-0.03550.4723-0.03620.21250.49-0.14190.5163153.0913120.9151-0.5598
276.55262.9314.10146.08590.31934.364-0.20840.10451.7161-0.0105-0.3320.5025-1.6447-1.50440.48510.85890.3440.3070.7381-0.00451.2284136.2427133.9432-9.5435
285.93141.2805-5.4225.12720.51046.5294-0.4461.7642-0.2384-1.202-0.09220.1748-0.2662-0.52450.50880.92060.1623-0.06621.75210.1390.5304173.6662114.355-93.8234
297.9450.23554.12796.30631.45277.67440.42061.33980.1612-0.816-0.0995-0.0119-0.4778-0.1768-0.31240.69940.15130.14271.2570.15320.5007174.519115.3841-87.4946
306.61555.90315.57385.27795.01384.8495-1.1052-0.45321.7846-1.3687-0.19732.773-1.7733-1.01511.31810.90220.2589-0.06431.25240.41771.3001165.413131.4175-73.956
314.52013.6057-2.13042.8783-1.70171.00450.4694-0.79113.9430.2511-0.62352.3019-0.3916-0.69980.09640.7238-0.03920.19080.9524-0.27961.6953217.3375142.7522-23.9032
324.00482.6695-4.78987.9043-4.8946.2008-0.78730.8169-1.7568-0.1002-0.12170.33951.1537-0.97630.88980.8457-0.19430.15410.768-0.24151.5637239.1916152.03-25.6937
338.4599-3.04741.42248.3554-2.53345.905-0.2005-0.22370.7804-0.4098-0.0179-0.5274-0.60660.97550.22450.6415-0.27890.23260.7724-0.27750.984244.8499142.6847-23.5049
343.40641.8519-2.73412.68421.40857.1919-0.3540.35450.2254-0.3673-0.53640.0727-0.2713-0.26420.88161.2929-0.69150.42091.5556-0.3681.8794253.3016146.6858-37.9188
357.32044.05576.50682.84954.2716.5108-0.15391.24770.8696-0.26660.08790.41750.13370.08130.00760.62740.10550.25011.0194-0.03620.7968232.7836136.1125-38.1816
369.29586.66626.76884.80354.87244.94361.5199-1.59340.31363.02-1.3341.67720.9568-1.0075-0.18461.0988-0.05880.09961.1935-0.20880.8076219.0975124.3149-39.3293
373.7185-1.11784.01752.23380.00845.125-0.0525-0.6516-0.2651-0.1210.3620.4465-0.0032-0.5888-0.31820.5718-0.19410.250.846-0.12791.1851234.6968135.3483-31.4034
385.9143-7.05455.78288.4551-6.81535.8210.14291.2450.3741-0.6156-0.2997-0.84290.2922.07340.230.6654-0.15020.35050.8416-0.15421.0354250.2617133.8553-31.0331
395.1944.22982.20444.3847-0.76067.8958-0.76783.2063-2.4377-1.83881.1059-1.24580.90530.4251-0.3040.7063-0.06650.00431.0549-0.3350.8287237.3029127.9511-40.8439
401.8931-2.0747-2.44942.53942.56213.22590.2604-2.32992.4942.1702-0.25781.2732-2.2978-1.2794-0.03861.21120.12780.1271.4768-0.51851.1923219.1115124.9467-44.9269
419.90754.40743.04977.4047-1.42152.51340.3040.3269-0.9318-0.35040.4234-0.34650.16690.4808-0.6680.43640.1670.2220.5501-0.00690.7718139.7714122.8836-30.8287
425.1946.17413.18637.82675.72819.7234-0.19690.26420.8238-0.492-0.16480.5982-0.8553-0.28120.37390.52040.18780.29830.44920.09191.0031138.8608132.5436-32.0181
432.49310.5823-0.4548.12966.51946.3099-0.0321-0.0048-0.263-0.3413-0.81921.4627-0.8605-1.72120.83780.56150.26740.2290.63050.15281.1447126.2621125.9325-27.7696
443.563-2.2282.31817.01961.60863.17080.0087-0.2440.4348-0.51960.11020.7872-1.1736-0.8645-0.10480.63850.04340.19990.46010.01451.373130.0872133.2121-30.2007
458.4233-2.51060.34937.95822.4574.45920.51851.12570.0414-1.0481-0.6003-0.3329-0.7685-0.54190.08990.52480.26380.02530.70180.16771.0976133.0343131.9606-38.9983
464.27373.43893.31922.77142.68643.31040.0987-0.71070.9960.03760.2444-0.5701-0.5159-0.0696-0.30570.62910.17260.32770.5803-0.08911.4065145.0695140.4402-17.3406
475.18086.49215.88848.43256.73978.04130.3419-0.4127-0.20260.44480.1805-1.13140.1256-0.0601-0.52990.50820.04630.2250.4413-0.020.9683142.9969129.7427-19.0098
480.71731.0576-0.72991.5994-1.40113.3724-0.08340.06780.15680.04550.0959-0.3390.38120.4398-0.02560.40510.08630.13820.3657-0.01230.9055133.7034109.0494-24.5016
496.3667-5.19796.26636.6576-2.25769.5511-0.7444-0.4321-4.52430.2760.3161-0.0232.66271.48680.4350.53970.16870.17220.6061-0.03981.1757125.2917109.9737-12.5195
509.90514.16626.74572.33462.74974.68780.8851-0.7833-1.96851.1585-0.8856-3.50671.20310.17690.01620.7096-0.0890.04780.67070.04351.2148133.9341119.6864-9.0274
513.20390.55523.09713.52283.09394.99340.0714-0.7578-0.18630.1322-0.21210.4820.1573-0.40160.11530.47180.17150.20170.59210.08120.849125.9373118.9979-19.1697
529.0674-0.2066-3.03384.3534-2.12683.30430.019-0.84191.89650.20540.2007-0.9756-0.97890.4157-0.25370.51010.08650.2140.5544-0.03851.2163122.0764120.0631-15.7188
537.7433.7015-1.37655.52992.52714.87640.3333-0.139-0.6595-0.18240.4074-1.15170.00450.3724-0.72270.47190.17430.16360.44830.18020.9179130.9258117.4141-19.1657
542.2575-2.03851.36796.39483.34055.41780.2118-0.21360.68050.0159-0.4723-0.1505-0.95870.27410.2981.0489-0.41010.30290.9378-0.54381.8045239.2253166.6939-5.3712
550.7738-2.5252.39699.0817-7.66117.454-0.1130.30650.05461.2051-0.8051-2.2477-1.60272.0160.92020.9926-0.5177-0.06521.4873-0.62141.9951249.6876161.8132-4.6249
560.76361.6878-1.10738.525-3.90393.7798-0.39030.81590.4136-0.6494-0.1868-0.2974-0.07530.91880.55360.8662-0.38410.33311.1232-0.44931.5063244.6186158.4316-14.1358
573.82340.19262.08127.5208-1.30864.2297-0.4680.39530.63520.12030.0099-0.4619-0.98640.66950.45220.9942-0.48190.11550.7913-0.44251.6094239.3895164.6583-9.1678
582.4806-1.46250.22198.29514.96023.5122-0.16320.19091.9713-0.36310.09450.0067-1.65640.55250.05561.2523-0.2010.1370.9539-0.13991.9518229.44172.4003-17.8964
591.2799-1.65331.57565.4919-1.60442.22540.0289-0.28440.82790.4458-0.1883-0.0747-0.41410.1440.11430.706-0.38130.26731.2664-0.50991.1228225.5604147.4911-6.8392
606.5011-2.8312.46681.2365-1.25228.70630.50080.4556-0.9504-0.287-0.25720.48881.6066-0.3442-0.23440.8887-0.26990.00121.4181-0.6710.7692222.0621124.3256-7.2559
616.5855.1912.64944.63331.22332.44120.0902-0.36971.13471.0789-0.2228-0.0479-0.86860.2330.17341.2384-0.22880.06321.7712-0.93141.6568221.8423163.261926.1363
620.2832-0.27380.67790.72871.12048.3788-0.0081-0.90511.21770.4264-0.50980.7896-2.3418-0.21310.58041.574-0.50210.05271.5843-1.00632.0112227.3526166.615522.2208
638.44236.0608-2.62934.3572-1.89821.95270.0910.00940.12690.47790.07820.2132-0.33890.4722-0.18451.1064-0.07980.39741.7707-0.46631.0767224.8225142.75516.7118
640.6462-0.23370.27780.083-0.12181.9804-0.0515-0.26210.3196-0.79350.1741-0.4242-0.7523-0.0815-0.07750.9557-0.31750.30731.2865-0.57490.9114217.7481135.986812.8663
652.8229-2.76981.77737.186-3.26899.6052-0.6922-0.9850.82982.0893-0.81640.4541-2.4882-0.75771.51421.7176-0.45560.14471.9298-1.25192.0147230.7665170.244229.6511
668.1657-4.3333-7.48423.04862.77158.7817-0.1176-0.58160.30851.373-0.80981.2669-0.2809-1.42880.93892.3131-0.03320.04882.0917-1.19361.6731224.1262172.652738.4096
679.26632.86216.51724.16445.48328.84591.0003-4.98633.85122.7918-1.8692.1163-2.0015-3.59520.87581.8170.06810.54352.6529-0.74791.8957216.0097160.908734.1677
681.27771.86731.51287.08250.27912.64660.11362.1064-2.63950.65061.6341-2.7170.2442.7871-1.77351.61190.00330.01691.9616-1.03831.5953227.6092157.38732.2996
695.0607-1.77743.08139.3041-2.13822.79530.19710.74050.2518-0.6950.3759-0.3086-0.2930.1633-0.53870.345-0.04060.21650.9388-0.08530.7551212.7618118.5071-69.6183
708.3916-1.44512.43884.6093-2.78337.79250.16720.0652-0.1802-0.13380.0196-0.36770.04181.4348-0.14660.5149-0.00560.25250.7063-0.08360.6273216.9607114.7111-62.9584
718.1132.5216-1.5999.1319-3.62862.0363-0.35220.77320.5373-0.72750.0893-0.98870.2341.51740.23470.40610.05480.14370.73410.02230.7965221.0015121.7944-64.9026
723.68922.66612.82563.2946-0.46776.78940.1203-0.58510.98270.3282-0.41070.4616-0.79030.31460.27190.5974-0.07530.20870.794-0.11680.8812211.1057125.7211-65.1597
734.8318-0.85323.00834.47583.26925.212-0.47951.22870.7558-1.0964-0.4445-1.5326-0.78191.12150.92560.6573-0.08890.09430.75880.22180.7761210.6953129.429-70.1219
742.0048-1.31062.59128.5652-6.46336.3581-0.036-0.03240.15440.3080.3227-0.0531-0.4805-0.4458-0.2920.46190.10350.1690.577-0.17940.7538193.387110.3371-58.0412
752.673-4.1383.10996.4085-4.8153.59130.1669-0.1076-0.4191-0.02590.2170.24050.4355-0.0185-0.36870.39020.090.01010.6730.05520.7263153.163889.2533-13.8045
767.78860.8327-2.48935.8889-0.053.6568-0.1257-0.122-0.51520.57340.2308-0.56090.67651.0091-0.12940.50420.1576-0.16250.67240.00120.5314174.570379.14249.7639
774.7942-1.30995.53186.1275-5.34729.34440.254-0.033-1.8392-1.13750.89413.03911.2802-0.9691-1.23350.6981-0.21920.02071.6008-0.32521.5833273.0468115.1875-8.5163
784.5088-4.75794.9255.0937-5.34255.6687-0.2386-0.24861.4435-0.01020.62051.514-0.2059-0.1513-0.3750.34670.0729-0.10781.2186-0.22030.8843267.971119.6253-5.5246
796.35447.2037-4.48419.395-3.92756.26240.1919-0.7814-0.05620.2404-0.1602-0.9358-0.23550.9321-0.010.3981-0.0802-0.05341.1017-0.22180.9652275.0373121.4729-1.4655
807.61977.7038-4.9328.934-4.98115.88080.5687-1.2454-1.22040.9053-0.592-1.5373-0.540.98420.02410.6784-0.1404-0.07811.6698-0.10730.8411264.2294104.28799.0817
819.6578-6.36186.90966.9215-5.01939.28990.1664-0.2659-0.43050.6367-0.246-1.124-0.23780.91520.07170.5722-0.1389-0.02351.5013-0.19950.8006248.555798.923513.9843
823.94653.15755.14183.81563.35877.16820.05590.0255-0.43040.09010.3593-0.2750.17620.7323-0.440.5505-0.02870.00231.2279-0.20280.599239.5729103.43042.4281
833.093.62634.17424.90236.25788.90020.01420.05850.05831.20190.7662-0.7408-0.51611.1099-0.76391.2376-0.1690.22951.6415-0.66160.9977219.4912117.98333.7191
8421.99961.73451.9998-2.68711.0892-3.0383-6.76240.72986.9242.95482.02341.1236-0.28480.03961.52180.00070.241.9606-0.20160.9906231.4187119.860839.4029
858.2223-5.31823.25526.7509-2.82627.7858-0.4099-0.31540.60870.99560.3833-0.5696-0.7150.52960.03990.9514-0.40920.14191.5675-0.42930.6394227.5356121.92530.2779
862.9972-3.7299-3.7885.23044.87464.83160.05140.2246-0.06480.00410.0389-0.1590.88960.7463-0.09230.8176-0.18280.20061.443-0.38530.5458214.9148125.74826.3456
871.2068-0.9692-0.97065.10852.94216.47580.02120.00230.257-0.0058-0.07520.05140.11980.1337-0.06270.6952-0.2070.21521.1617-0.62030.7586216.1211135.137819.5977
885.5974.8365-5.55114.1855-4.92968.5996-0.26424.84771.2018-1.950.72330.1587-0.4186-0.5503-0.46320.88640.22460.10641.72140.24860.9666141.1018110.5891-74.4019
893.7605-5.60541.43479.70220.4326.62730.87451.1165-0.7397-0.9682-0.09030.6159-0.2909-0.0843-0.72760.5481-0.0073-0.09890.88320.07040.5885144.6524104.2666-66.8012
901.7996-2.52130.20625.15830.03013.01490.1077-2.5816-0.83410.42840.19470.13460.17980.3323-0.30060.43640.0333-0.05690.92180.09010.5653143.4131101.8514-56.62
914.86773.79390.48886.19563.90774.85860.70030.0784-3.04770.1522-0.77590.10551.0632-0.414-0.00110.62470.0079-0.35571.26640.17031.1603130.974597.7725-64.2327
924.8822-1.92621.86470.926-1.13812.1611-0.055-0.44610.41260.43290.07030.0111-0.1482-0.1073-0.03270.78060.050.33430.47440.03660.6837118.128376.908615.6018
931.53210.11841.12295.02681.76824.53930.1371-0.29550.6733-0.36610.1295-0.1364-0.63580.4189-0.29320.4767-0.10530.21670.4164-0.07550.8298115.648877.296611.1582
949.79926.07134.3855.12235.33537.0004-0.2234-0.23591.8575-0.4962-0.1450.1965-2.4128-0.37820.35371.02450.11580.42470.5403-0.08861.174110.475286.489821.2646
956.41662.82171.67676.65474.61833.32420.0064-0.02150.8319-0.2453-0.34781.1277-1.2855-0.75980.34720.6840.12270.31590.4490.13111.2539101.50679.54316.3023
965.67862.6274.92055.92522.14874.6149-0.1502-1.2298-0.6451.03080.14941.3736-0.0863-0.7051-0.00850.9092-0.01010.40130.57680.10331.0027101.900975.1617.156
974.27841.4198-1.16654.0612.66865.185-0.08190.57170.3928-0.74320.3650.1616-0.7021-0.0007-0.25580.6056-0.0127-0.11720.47770.21830.6259119.821281.0733-38.0672
984.1363.04440.58376.06651.35312.4305-0.37020.2461-0.0103-0.82370.4410.546-0.077-0.3891-0.05820.4669-0.09580.00090.56730.14720.5561121.835284.9243-35.2836
995.0776-0.86183.6334.6168-3.21274.10380.67652.14781.202-1.1427-0.7424-1.39430.22130.97730.08080.799-0.11770.19121.27840.08870.8778137.719585.794-44.3325
1007.1423-1.29542.72864.3236-5.97158.3773-0.10040.13653.92520.6008-0.4115-1.4701-2.92120.64540.53321.75370.01810.46950.66380.03481.3947180.707139.8535-64.2665
1013.5085-2.8676-5.47776.09793.39919.3073-0.2908-0.39290.6525-0.66610.08440.6608-0.4145-0.62280.21151.91010.40660.26210.87340.21551.6526174.8572140.8542-72.1662
1026.9186-5.099-4.02557.15995.51774.25460.20480.53750.4195-1.39450.3954-0.931-1.03990.4235-0.60490.88130.09180.19961.46820.36151.0175172.2779128.9072-77.2151
1032.814-0.3791-0.85383.22614.49856.5880.65381.75442.8539-2.38870.2508-1.6167-3.62551.9204-0.90941.18950.08270.5160.97540.25351.3554181.1503132.5909-74.8826
1047.0118-5.5162-5.84754.37914.66034.97030.5646-0.63880.0106-0.0725-0.1564-1.70650.06491.9459-0.41320.72430.05710.02670.72910.05020.8085186.3483128.2196-66.4125
1059.95360.2257-4.99196.79841.36734.1610.5211-0.20380.54080.554-0.09670.1461-0.4827-0.4061-0.36840.69090.12620.24280.77990.21960.5748175.6683126.9206-67.4412
1066.17177.18965.59469.42276.8955.2035-0.18571.45130.048-0.14631.2479-0.7094-1.01771.9142-1.01270.75-0.06990.16231.0878-0.03310.6726192.799125.7363-71.3197
1076.91425.0426-5.65999.2838-9.37759.6858-0.31271.754-0.6497-1.43580.08310.67981.7966-1.08590.21721.1195-0.2762-0.47052.0525-0.26251.2924251.4456113.251527.6445
1087.1672-4.3615.35488.6741-6.30685.5439-1.3844-2.51230.58383.53730.9152-1.2831-0.73270.30.48141.39920.0318-0.27142.2436-0.11140.8855250.7188100.208842.3165
1093.50084.4573-3.94087.4923-2.79378.8338-0.9225-1.3773-0.4511.48740.7481-0.7435-0.0713-0.05450.17511.405-0.33150.0651.6661-0.23191.1092245.965693.60937.6168
1100.4827-0.2167-0.25420.59980.11150.1341-0.5845-2.15771.06591.20.2818-0.5759-0.4472-0.37450.28831.1743-0.2109-0.29992.1146-0.16510.7834246.4673105.182529.4836
1116.4211-1.3872-2.16495.0429-3.17514.3530.0809-2.0662-0.21691.1012-0.1118-0.55260.08930.12280.05191.0634-0.1284-0.09671.4773-0.02990.5865249.231996.813629.2241
1126.8945-4.66584.55263.2336-3.05993.0149-0.6945-0.15890.32610.50380.5444-0.4294-0.43640.72270.14341.0988-0.2305-0.00931.1899-0.02510.6551240.54797.429518.2249
1132.7448-1.9043.65111.9128-2.45084.84180.19840.11370.1245-0.0915-0.00850.37090.6402-0.0653-0.1940.7308-0.16850.16750.51410.18240.7599107.804442.2253-19.6946
1140.16330.1066-0.06230.0832-0.03880.02340.4076-1.6488-0.41181.579-0.396-0.2494-0.40340.2424-0.03620.8342-0.1584-0.11350.85820.27110.5882105.483851.9204-14.5837
1153.17663.62293.14215.71885.7657.94-0.27990.41080.1704-0.94570.1843-0.6499-1.24621.39030.06360.6643-0.17960.11070.73060.39330.9469103.088652.6096-31.1052
1167.0807-5.4846-4.14.25393.29174.42550.4360.7652-1.1539-0.5593-0.68391.77561.0087-3.35310.2080.8494-0.0521-0.06691.2051-0.00710.920592.598648.3469-38.7924
1172.5469-4.4048-1.40829.41494.7673.81170.5567-1.11080.12931.7755-0.44670.0010.4139-0.321-0.14070.8445-0.46390.06981.28-0.42981.0531250.9704124.37242.289
1184.823-5.23145.37256.157-4.44799.9236-0.41360.3372-0.1351-0.68140.1205-1.4495-0.82480.94530.310.8937-0.36960.24940.8606-0.31331.1175247.5425129.63763.5894
1196.5324-5.731.69535.4904-3.56869.764-0.7122-0.10071.06391.2424-0.0224-0.7875-1.70260.48260.7011.0199-0.3527-0.13741.5714-0.65820.9925253.4454133.17659.7208
1203.76922.48142.80033.3843-0.63875.9602-0.1979-0.97981.43060.63790.51920.1984-0.8018-0.4278-0.31410.84570.1114-0.03361.272-0.32711.2167192.0735103.7013-0.9073
1216.6647-1.3585-4.70516.6152.09353.51950.3207-1.37110.41171.59480.2159-2.37160.45582.1466-0.41830.8270.0113-0.241.8975-0.49641.2456204.974295.56914.4174
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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